SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 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/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PSA1-5599d242/inputs/seq.fa: 1 curr_seq: _GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGGUUGCGCUAUAUUUAACCAAAAGUCUGGAUUAACA 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((....))..........(((......)))......._ nucl1: 4, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 9 nucl1: 3, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 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: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_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: 1.250000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -23.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266101 (E_RNA) where: Base-Base interactions energy: -2.221 where: short stacking energy: -2.221 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 134.439 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -266.677763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.677763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.384291 (E_RNA) where: Base-Base interactions energy: -152.896 where: short stacking energy: -82.484 Base-Backbone interact. energy: 0.604 local terms energy: -119.092935 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 4.707 (S_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: 0.950000 Total energy: -228.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.761360 (E_RNA) where: Base-Base interactions energy: -135.562 where: short stacking energy: -73.981 Base-Backbone interact. energy: 0.101 local terms energy: -98.300944 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -11.476 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -246.390913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.390913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.598880 (E_RNA) where: Base-Base interactions energy: -137.261 where: short stacking energy: -73.231 Base-Backbone interact. energy: 0.695 local terms energy: -110.032689 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -266.013262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.013262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228518 (E_RNA) where: Base-Base interactions energy: -165.198 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.163 local terms energy: -100.867319 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -14.982 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -236.991135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.991135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.900447 (E_RNA) where: Base-Base interactions energy: -138.452 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.955 local terms energy: -100.493992 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -239.947310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.947310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.982259 (E_RNA) where: Base-Base interactions energy: -143.621 where: short stacking energy: -53.246 Base-Backbone interact. energy: -1.254 local terms energy: -95.107505 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -191.050218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.050218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.664422 (E_RNA) where: Base-Base interactions energy: -106.012 where: short stacking energy: -48.741 Base-Backbone interact. energy: 0.989 local terms energy: -87.641353 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -236.242705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.348014 (E_RNA) where: Base-Base interactions energy: -140.527 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.192 local terms energy: -95.628649 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -11.015 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -211.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.290606 (E_RNA) where: Base-Base interactions energy: -129.004 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.064 local terms energy: -87.222559 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -216.100047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.100047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.174776 (E_RNA) where: Base-Base interactions energy: -126.705 where: short stacking energy: -54.293 Base-Backbone interact. energy: -1.146 local terms energy: -88.322837 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -301.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.841249 (E_RNA) where: Base-Base interactions energy: -187.443 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.187 local terms energy: -114.211059 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -293.676630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.676630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.060812 (E_RNA) where: Base-Base interactions energy: -182.384 where: short stacking energy: -76.911 Base-Backbone interact. energy: -0.424 local terms energy: -114.253075 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 3.384 (S_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: 3 Temperature: 1.000000 Total energy: -297.516830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.516830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.552736 (E_RNA) where: Base-Base interactions energy: -188.578 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.240 local terms energy: -108.734939 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -277.654214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.654214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.959685 (E_RNA) where: Base-Base interactions energy: -157.142 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.573 local terms energy: -120.244161 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -255.655003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.655003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.275436 (E_RNA) where: Base-Base interactions energy: -161.547 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.700 local terms energy: -95.028634 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -259.553399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.553399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.644768 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -69.615 Base-Backbone interact. energy: -2.253 local terms energy: -99.632865 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -220.744594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.744594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.184380 (E_RNA) where: Base-Base interactions energy: -126.469 where: short stacking energy: -61.641 Base-Backbone interact. energy: 1.305 local terms energy: -98.021128 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -214.196801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.196801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.195684 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -54.825 Base-Backbone interact. energy: 0.309 local terms energy: -96.303143 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -247.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.649977 (E_RNA) where: Base-Base interactions energy: -149.925 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.631 local terms energy: -97.093802 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -11.170 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -230.471060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.471060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.570248 (E_RNA) where: Base-Base interactions energy: -128.265 where: short stacking energy: -58.667 Base-Backbone interact. energy: 0.387 local terms energy: -102.692327 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -327.842747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850245 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.368 local terms energy: -134.288468 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -309.307838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.307838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.002995 (E_RNA) where: Base-Base interactions energy: -195.258 where: short stacking energy: -95.185 Base-Backbone interact. energy: 0.205 local terms energy: -117.949874 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 3.695 (S_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: 4 Temperature: 1.000000 Total energy: -330.842900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.842900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.912731 (E_RNA) where: Base-Base interactions energy: -213.903 where: short stacking energy: -84.355 Base-Backbone interact. energy: -2.014 local terms energy: -114.995576 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -296.835838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.835838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041561 (E_RNA) where: Base-Base interactions energy: -194.830 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.368 local terms energy: -101.844383 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -256.792997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.792997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.286773 (E_RNA) where: Base-Base interactions energy: -142.095 where: short stacking energy: -73.288 Base-Backbone interact. energy: 0.335 local terms energy: -116.526865 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -301.903622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.903622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.917644 (E_RNA) where: Base-Base interactions energy: -189.932 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.715 local terms energy: -111.271077 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -235.723296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.723296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.672169 (E_RNA) where: Base-Base interactions energy: -145.902 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.658 local terms energy: -93.111904 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -13.436 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -208.424191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.486947 (E_RNA) where: Base-Base interactions energy: -122.579 where: short stacking energy: -46.692 Base-Backbone interact. energy: -0.986 local terms energy: -86.921795 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -242.716938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.716938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.895445 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -62.022 Base-Backbone interact. energy: 1.053 local terms energy: -94.540271 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -16.233 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -207.839234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.839234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.917653 (E_RNA) where: Base-Base interactions energy: -115.172 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.755 local terms energy: -92.990458 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -320.067976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.067976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.552305 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -111.245 Base-Backbone interact. energy: -0.471 local terms energy: -116.808413 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 1.484 (S_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: 5 Temperature: 0.950000 Total energy: -321.157546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.157546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.407246 (E_RNA) where: Base-Base interactions energy: -207.931 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.667 local terms energy: -112.809692 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -18.344 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -316.291768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.730792 (E_RNA) where: Base-Base interactions energy: -194.103 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.316 local terms energy: -125.311938 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -318.955444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.955444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.050916 (E_RNA) where: Base-Base interactions energy: -194.971 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.360 local terms energy: -123.719427 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -254.119871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.119871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.420670 (E_RNA) where: Base-Base interactions energy: -159.083 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.848 local terms energy: -94.489251 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -8.546 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -297.322997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.322997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588724 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.656 local terms energy: -108.100488 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -270.120618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133575 (E_RNA) where: Base-Base interactions energy: -165.413 where: short stacking energy: -63.827 Base-Backbone interact. energy: 1.122 local terms energy: -105.842542 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -244.313731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.313731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.548393 (E_RNA) where: Base-Base interactions energy: -145.257 where: short stacking energy: -59.807 Base-Backbone interact. energy: 1.588 local terms energy: -100.880169 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -10.994 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -251.556611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.556611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.883095 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.855 local terms energy: -84.646907 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -7.969 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -195.241660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374572 (E_RNA) where: Base-Base interactions energy: -106.401 where: short stacking energy: -51.829 Base-Backbone interact. energy: 0.817 local terms energy: -93.790520 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -346.605196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.605196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.867952 (E_RNA) where: Base-Base interactions energy: -229.525 where: short stacking energy: -86.341 Base-Backbone interact. energy: 2.730 local terms energy: -120.072431 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -16.186 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -321.679144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.679144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.051662 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -102.360 Base-Backbone interact. energy: -0.980 local terms energy: -129.597402 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -25.781 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -324.570118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.570118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.491728 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.150 local terms energy: -117.039059 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -324.964800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.023158 (E_RNA) where: Base-Base interactions energy: -213.775 where: short stacking energy: -86.595 Base-Backbone interact. energy: -1.103 local terms energy: -110.144798 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -20.999 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -333.447433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.447433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447433 (E_RNA) where: Base-Base interactions energy: -220.305 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.513 local terms energy: -112.629443 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -22.337 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -274.509245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.509245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.851098 (E_RNA) where: Base-Base interactions energy: -164.724 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.198 local terms energy: -109.928432 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -256.832161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.997068 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -55.963 Base-Backbone interact. energy: -0.440 local terms energy: -93.258204 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -253.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.373840 (E_RNA) where: Base-Base interactions energy: -143.533 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.616 local terms energy: -109.224599 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -9.398 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -219.653636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.312507 (E_RNA) where: Base-Base interactions energy: -132.652 where: short stacking energy: -67.106 Base-Backbone interact. energy: -1.793 local terms energy: -88.867688 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -296.111458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.252387 (E_RNA) where: Base-Base interactions energy: -189.075 where: short stacking energy: -78.213 Base-Backbone interact. energy: 1.303 local terms energy: -108.480854 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -23.214 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -375.996946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023585 (E_RNA) where: Base-Base interactions energy: -245.183 where: short stacking energy: -108.904 Base-Backbone interact. energy: -0.427 local terms energy: -130.413107 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -331.512631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.512631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.293256 (E_RNA) where: Base-Base interactions energy: -210.769 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.135 local terms energy: -122.389258 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -313.972982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.972982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.732015 (E_RNA) where: Base-Base interactions energy: -197.270 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.811 local terms energy: -116.651018 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -345.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939619 (E_RNA) where: Base-Base interactions energy: -235.724 where: short stacking energy: -106.988 Base-Backbone interact. energy: 0.070 local terms energy: -110.285953 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: -0.000 (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: 7 Temperature: 1.100000 Total energy: -345.611359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.611359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.621986 (E_RNA) where: Base-Base interactions energy: -219.451 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.515 local terms energy: -125.656042 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -22.961 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: 7 Temperature: 1.150000 Total energy: -282.021097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.021097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.636484 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -82.570 Base-Backbone interact. energy: -0.378 local terms energy: -106.909632 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.615 (S_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: 1.200000 Total energy: -286.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.603757 (E_RNA) where: Base-Base interactions energy: -171.817 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.346 local terms energy: -114.441252 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -18.778 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -228.747086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.747086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.779217 (E_RNA) where: Base-Base interactions energy: -146.449 where: short stacking energy: -65.835 Base-Backbone interact. energy: 0.717 local terms energy: -83.046394 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -9.165 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -236.869433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.869433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.930494 (E_RNA) where: Base-Base interactions energy: -148.950 where: short stacking energy: -58.357 Base-Backbone interact. energy: -0.230 local terms energy: -87.751053 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -11.670 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -232.612100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.612100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.707485 (E_RNA) where: Base-Base interactions energy: -140.562 where: short stacking energy: -50.324 Base-Backbone interact. energy: -0.901 local terms energy: -91.244091 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -383.533519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.770731 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -101.861 Base-Backbone interact. energy: -1.126 local terms energy: -128.004854 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -308.466112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.466112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.716822 (E_RNA) where: Base-Base interactions energy: -178.896 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.625 local terms energy: -133.195877 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -351.939398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.939398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.017246 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.403 local terms energy: -117.187888 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -322.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003454 (E_RNA) where: Base-Base interactions energy: -203.275 where: short stacking energy: -95.651 Base-Backbone interact. energy: -1.950 local terms energy: -119.778281 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -338.754024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.754024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754024 (E_RNA) where: Base-Base interactions energy: -224.606 where: short stacking energy: -81.505 Base-Backbone interact. energy: -2.876 local terms energy: -111.272533 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -286.838008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.838008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871070 (E_RNA) where: Base-Base interactions energy: -177.534 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.682 local terms energy: -108.654725 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -279.391745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764307 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.575 local terms energy: -97.907238 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -230.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.534435 (E_RNA) where: Base-Base interactions energy: -141.426 where: short stacking energy: -68.595 Base-Backbone interact. energy: -0.342 local terms energy: -88.766239 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -252.485746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.485746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.485746 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.727 local terms energy: -101.146873 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -239.628344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.628344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.628344 (E_RNA) where: Base-Base interactions energy: -154.033 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.021 local terms energy: -85.574050 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -371.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792725 (E_RNA) where: Base-Base interactions energy: -244.520 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.296 local terms energy: -126.976770 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -368.828811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.828811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829387 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.852 local terms energy: -110.734527 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -26.110 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -326.305338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.305338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.881632 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.294 local terms energy: -124.087443 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -335.258021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.258021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.335586 (E_RNA) where: Base-Base interactions energy: -223.619 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.253 local terms energy: -111.463862 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -289.360363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.360363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.830235 (E_RNA) where: Base-Base interactions energy: -176.469 where: short stacking energy: -71.758 Base-Backbone interact. energy: -1.752 local terms energy: -113.608348 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 2.470 (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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -277.224310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.383279 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.438 local terms energy: -99.839549 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -14.697 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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -258.256032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.256032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.507251 (E_RNA) where: Base-Base interactions energy: -160.697 where: short stacking energy: -58.794 Base-Backbone interact. energy: -1.085 local terms energy: -96.724685 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -226.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.036705 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.978 local terms energy: -92.542944 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -13.996 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -233.144683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.144683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388671 (E_RNA) where: Base-Base interactions energy: -138.737 where: short stacking energy: -65.804 Base-Backbone interact. energy: -1.408 local terms energy: -93.244317 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -13.861 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -188.385612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.385612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.634676 (E_RNA) where: Base-Base interactions energy: -110.596 where: short stacking energy: -45.701 Base-Backbone interact. energy: 1.555 local terms energy: -79.594106 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -6.235 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -394.685843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.685843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.691030 (E_RNA) where: Base-Base interactions energy: -254.097 where: short stacking energy: -119.778 Base-Backbone interact. energy: 0.385 local terms energy: -140.979903 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -387.862350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090090 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -117.685 Base-Backbone interact. energy: 0.151 local terms energy: -128.881919 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -28.158 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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -365.640028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.640028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667181 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -97.698 Base-Backbone interact. energy: -1.486 local terms energy: -124.331060 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -24.772 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: 10 Temperature: 1.050000 Total energy: -341.204791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.551517 (E_RNA) where: Base-Base interactions energy: -221.359 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.742 local terms energy: -122.449934 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -318.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.988223 (E_RNA) where: Base-Base interactions energy: -212.275 where: short stacking energy: -86.027 Base-Backbone interact. energy: 0.431 local terms energy: -107.143912 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -300.892025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.892025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739144 (E_RNA) where: Base-Base interactions energy: -194.392 where: short stacking energy: -80.546 Base-Backbone interact. energy: -1.573 local terms energy: -105.774658 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -276.012729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.034819 (E_RNA) where: Base-Base interactions energy: -172.339 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.546 local terms energy: -103.149440 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -230.701800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.701800 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -53.596 Base-Backbone interact. energy: 1.542 local terms energy: -95.107747 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -277.992012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.992012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.179726 (E_RNA) where: Base-Base interactions energy: -176.968 where: short stacking energy: -70.965 Base-Backbone interact. energy: -0.700 local terms energy: -100.511952 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -18.789 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -224.698436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.698436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980328 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -68.707 Base-Backbone interact. energy: -1.033 local terms energy: -87.106306 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -390.743408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.743408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997272 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.427 local terms energy: -128.551884 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -385.808400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.808400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.019960 (E_RNA) where: Base-Base interactions energy: -255.298 where: short stacking energy: -104.302 Base-Backbone interact. energy: 0.584 local terms energy: -131.306625 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -356.019627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.072917 (E_RNA) where: Base-Base interactions energy: -221.534 where: short stacking energy: -105.713 Base-Backbone interact. energy: 0.135 local terms energy: -134.673327 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -347.080050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.080050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.938139 (E_RNA) where: Base-Base interactions energy: -225.224 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.926 local terms energy: -124.788445 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -338.700790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.700790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.828936 (E_RNA) where: Base-Base interactions energy: -216.177 where: short stacking energy: -94.565 Base-Backbone interact. energy: -2.122 local terms energy: -120.529788 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -20.446 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: 11 Temperature: 1.150000 Total energy: -290.684644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.684644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.130391 (E_RNA) where: Base-Base interactions energy: -173.671 where: short stacking energy: -84.206 Base-Backbone interact. energy: 0.566 local terms energy: -119.024912 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -264.820795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.820795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.106350 (E_RNA) where: Base-Base interactions energy: -163.568 where: short stacking energy: -60.415 Base-Backbone interact. energy: -1.049 local terms energy: -100.488838 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -280.779435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.779435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.782515 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -75.976 Base-Backbone interact. energy: 0.290 local terms energy: -101.780154 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -23.284 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -211.131257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.447098 (E_RNA) where: Base-Base interactions energy: -128.135 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.244 local terms energy: -83.067244 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -6.171 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -217.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.545404 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.562 local terms energy: -87.072872 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -4.938 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -400.908654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.942325 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.394 local terms energy: -135.618073 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -360.101516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.101516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.140432 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.107 local terms energy: -129.934059 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -372.509448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.509448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.618650 (E_RNA) where: Base-Base interactions energy: -249.013 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.204 local terms energy: -123.401598 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -343.262722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.262722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287083 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.029 local terms energy: -124.529918 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -308.085910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.085910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.221932 (E_RNA) where: Base-Base interactions energy: -201.833 where: short stacking energy: -94.508 Base-Backbone interact. energy: 0.158 local terms energy: -106.546172 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -279.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.028100 (E_RNA) where: Base-Base interactions energy: -166.659 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.346 local terms energy: -113.023467 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.976 (S_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: 1.200000 Total energy: -275.180134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.180134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.343769 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -72.278 Base-Backbone interact. energy: -0.560 local terms energy: -111.238504 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -11.267 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: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -243.184042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.184042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254860 (E_RNA) where: Base-Base interactions energy: -147.441 where: short stacking energy: -56.864 Base-Backbone interact. energy: -1.207 local terms energy: -94.606730 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -8.879 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -247.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.966998 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.508 local terms energy: -93.312291 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -13.233 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -221.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208584 (E_RNA) where: Base-Base interactions energy: -130.400 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.240 local terms energy: -91.568475 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -13.082 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -402.073818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.073818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.078603 (E_RNA) where: Base-Base interactions energy: -268.751 where: short stacking energy: -118.721 Base-Backbone interact. energy: -1.022 local terms energy: -132.305550 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -390.425915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.425915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.525745 (E_RNA) where: Base-Base interactions energy: -259.998 where: short stacking energy: -113.084 Base-Backbone interact. energy: 2.497 local terms energy: -133.024962 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -366.745391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818450 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -105.020 Base-Backbone interact. energy: 0.615 local terms energy: -130.550776 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.453 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: 13 Temperature: 1.050000 Total energy: -362.844293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164572 (E_RNA) where: Base-Base interactions energy: -237.348 where: short stacking energy: -100.040 Base-Backbone interact. energy: 0.285 local terms energy: -126.102530 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -308.260088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.260088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.340874 (E_RNA) where: Base-Base interactions energy: -195.482 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.154 local terms energy: -112.705721 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -261.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.576751 (E_RNA) where: Base-Base interactions energy: -152.205 where: short stacking energy: -76.401 Base-Backbone interact. energy: -1.781 local terms energy: -107.590017 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -259.243215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.243215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.168812 (E_RNA) where: Base-Base interactions energy: -162.877 where: short stacking energy: -70.110 Base-Backbone interact. energy: 0.082 local terms energy: -98.373671 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -253.114928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.114928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467676 (E_RNA) where: Base-Base interactions energy: -159.116 where: short stacking energy: -73.149 Base-Backbone interact. energy: 1.098 local terms energy: -95.449707 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -16.817 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -232.962580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.178163 (E_RNA) where: Base-Base interactions energy: -144.370 where: short stacking energy: -61.826 Base-Backbone interact. energy: 0.521 local terms energy: -89.328753 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -10.157 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -237.174594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.174594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.276141 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -60.833 Base-Backbone interact. energy: -1.081 local terms energy: -89.330848 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -15.314 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -404.401326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.401326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.401326 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.373 local terms energy: -136.688901 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -385.423070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.423070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590407 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.109 local terms energy: -135.219184 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -31.132 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: 14 Temperature: 1.000000 Total energy: -403.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.035040 (E_RNA) where: Base-Base interactions energy: -267.546 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.195 local terms energy: -135.294600 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -35.327 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -376.571840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.571840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.588476 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.179 local terms energy: -124.579487 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -329.911954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.911954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.011893 (E_RNA) where: Base-Base interactions energy: -222.039 where: short stacking energy: -97.270 Base-Backbone interact. energy: 0.058 local terms energy: -108.031269 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -249.630919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.630919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.757110 (E_RNA) where: Base-Base interactions energy: -148.626 where: short stacking energy: -67.846 Base-Backbone interact. energy: 0.550 local terms energy: -101.681451 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -14.551 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: 14 Temperature: 1.200000 Total energy: -237.428296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.425898 (E_RNA) where: Base-Base interactions energy: -133.259 where: short stacking energy: -64.350 Base-Backbone interact. energy: -2.515 local terms energy: -105.652362 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -15.270 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -246.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.499614 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -50.866 Base-Backbone interact. energy: -0.861 local terms energy: -103.767065 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -1.967 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: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -246.181248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.181248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573773 (E_RNA) where: Base-Base interactions energy: -153.934 where: short stacking energy: -59.060 Base-Backbone interact. energy: -1.428 local terms energy: -91.211424 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -8.163 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -228.923395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.923395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.991606 (E_RNA) where: Base-Base interactions energy: -144.962 where: short stacking energy: -65.452 Base-Backbone interact. energy: -2.322 local terms energy: -81.707107 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -9.616 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -407.222921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.222921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.275087 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -121.685 Base-Backbone interact. energy: 0.755 local terms energy: -128.576730 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -413.725491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.725491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.725491 (E_RNA) where: Base-Base interactions energy: -276.202 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.295 local terms energy: -137.228635 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -392.120695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.120695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137416 (E_RNA) where: Base-Base interactions energy: -274.457 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.337 local terms energy: -117.343393 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -26.462 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: 15 Temperature: 1.050000 Total energy: -368.588897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596034 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -106.933 Base-Backbone interact. energy: 0.261 local terms energy: -122.232269 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -360.330875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.330875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.346330 (E_RNA) where: Base-Base interactions energy: -240.524 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.029 local terms energy: -119.793251 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -29.515 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: 15 Temperature: 1.150000 Total energy: -230.736543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.736543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.670887 (E_RNA) where: Base-Base interactions energy: -131.478 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.448 local terms energy: -104.744787 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 5.934 (S_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: 15 Temperature: 1.200000 Total energy: -226.316840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.316840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.410070 (E_RNA) where: Base-Base interactions energy: -127.516 where: short stacking energy: -57.465 Base-Backbone interact. energy: -1.066 local terms energy: -97.828196 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -10.994 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -278.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.171647 (E_RNA) where: Base-Base interactions energy: -178.282 where: short stacking energy: -71.999 Base-Backbone interact. energy: -2.535 local terms energy: -97.355315 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -16.779 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -231.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197562 (E_RNA) where: Base-Base interactions energy: -142.772 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.357 local terms energy: -88.068098 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -3.636 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -190.931725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.847152 (E_RNA) where: Base-Base interactions energy: -104.933 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.385 local terms energy: -86.529715 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -413.896935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.896935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.338363 (E_RNA) where: Base-Base interactions energy: -283.962 where: short stacking energy: -119.257 Base-Backbone interact. energy: 0.276 local terms energy: -130.651793 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.255 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -390.839303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.916190 (E_RNA) where: Base-Base interactions energy: -251.881 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.241 local terms energy: -138.793380 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -29.287 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: 16 Temperature: 1.000000 Total energy: -371.179017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.179017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.306812 (E_RNA) where: Base-Base interactions energy: -238.661 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.985 local terms energy: -131.660943 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -23.858 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -357.015200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.015200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.026486 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -103.964 Base-Backbone interact. energy: -2.427 local terms energy: -115.598843 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -371.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345047 (E_RNA) where: Base-Base interactions energy: -245.311 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.587 local terms energy: -126.447534 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -34.392 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -256.221622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.221622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.030295 (E_RNA) where: Base-Base interactions energy: -147.050 where: short stacking energy: -68.212 Base-Backbone interact. energy: -0.517 local terms energy: -109.462963 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -286.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.754307 (E_RNA) where: Base-Base interactions energy: -175.565 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.290 local terms energy: -110.899693 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -17.402 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -284.859764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.859764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.881477 (E_RNA) where: Base-Base interactions energy: -175.440 where: short stacking energy: -79.013 Base-Backbone interact. energy: -1.536 local terms energy: -107.905639 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -18.624 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -244.982308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.982308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.033009 (E_RNA) where: Base-Base interactions energy: -157.169 where: short stacking energy: -61.144 Base-Backbone interact. energy: 1.416 local terms energy: -89.279401 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -12.322 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -166.743647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.743647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.307031 (E_RNA) where: Base-Base interactions energy: -88.346 where: short stacking energy: -36.991 Base-Backbone interact. energy: 0.007 local terms energy: -80.967657 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -423.432090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.432090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.454699 (E_RNA) where: Base-Base interactions energy: -288.452 where: short stacking energy: -114.759 Base-Backbone interact. energy: 1.055 local terms energy: -136.057622 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -387.118525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183270 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.045 local terms energy: -128.476143 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -385.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.382494 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.787 local terms energy: -118.048182 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -373.194922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.194922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519337 (E_RNA) where: Base-Base interactions energy: -242.184 where: short stacking energy: -108.810 Base-Backbone interact. energy: -1.448 local terms energy: -129.887243 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -32.010 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -329.415360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.436117 (E_RNA) where: Base-Base interactions energy: -218.075 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.344 local terms energy: -111.017210 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -16.051 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -260.646852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.646852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.903686 (E_RNA) where: Base-Base interactions energy: -158.200 where: short stacking energy: -80.480 Base-Backbone interact. energy: 0.425 local terms energy: -103.128798 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -233.947997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.947997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.423520 (E_RNA) where: Base-Base interactions energy: -141.996 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.175 local terms energy: -93.251880 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 1.476 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -269.485239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.485239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.510667 (E_RNA) where: Base-Base interactions energy: -156.895 where: short stacking energy: -65.360 Base-Backbone interact. energy: -0.587 local terms energy: -112.028245 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -20.357 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -275.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.697267 (E_RNA) where: Base-Base interactions energy: -159.439 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.204 local terms energy: -116.054836 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -22.498 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -181.039146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.039146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.774493 (E_RNA) where: Base-Base interactions energy: -99.349 where: short stacking energy: -54.412 Base-Backbone interact. energy: 1.357 local terms energy: -87.783019 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 4.735 (S_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: 18 Temperature: 0.900000 Total energy: -394.999839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.999839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.999839 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -112.830 Base-Backbone interact. energy: 0.448 local terms energy: -135.372120 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -28.766 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -422.876250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.876250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.972605 (E_RNA) where: Base-Base interactions energy: -288.252 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.136 local terms energy: -134.584764 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -402.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.194241 (E_RNA) where: Base-Base interactions energy: -265.936 where: short stacking energy: -115.007 Base-Backbone interact. energy: -1.717 local terms energy: -134.540751 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: -0.000 (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: 18 Temperature: 1.050000 Total energy: -386.370812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.370812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703962 (E_RNA) where: Base-Base interactions energy: -257.202 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.695 local terms energy: -128.807018 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -346.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548361 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.194 local terms energy: -114.195709 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -25.981 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -272.771085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.771085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.976544 (E_RNA) where: Base-Base interactions energy: -170.981 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.871 local terms energy: -101.124161 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -14.457 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -306.122741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.122741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.225010 (E_RNA) where: Base-Base interactions energy: -194.086 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.477 local terms energy: -111.662110 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -21.641 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: 18 Temperature: 1.250000 Total energy: -237.138062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.138062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.294188 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.020 local terms energy: -89.218206 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -6.608 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -200.088454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.088454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.398768 (E_RNA) where: Base-Base interactions energy: -110.081 where: short stacking energy: -43.557 Base-Backbone interact. energy: -0.574 local terms energy: -89.743667 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -6.483 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: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -183.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.392553 (E_RNA) where: Base-Base interactions energy: -105.722 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.516 local terms energy: -78.154557 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -409.647316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.647316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.686876 (E_RNA) where: Base-Base interactions energy: -275.458 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.160 local terms energy: -134.069169 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -33.520 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -394.410581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.410581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.453515 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -113.251 Base-Backbone interact. energy: -1.311 local terms energy: -128.290673 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -32.382 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -409.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.025293 (E_RNA) where: Base-Base interactions energy: -275.565 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.186 local terms energy: -134.273756 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -35.704 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -377.977340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.977340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.187427 (E_RNA) where: Base-Base interactions energy: -248.395 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.194 local terms energy: -129.598247 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -317.120312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.120312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.417796 (E_RNA) where: Base-Base interactions energy: -202.329 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.229 local terms energy: -114.858970 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -22.677 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -317.819640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.864730 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -86.247 Base-Backbone interact. energy: 2.035 local terms energy: -107.920023 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -19.780 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -243.410627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.678597 (E_RNA) where: Base-Base interactions energy: -152.112 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.963 local terms energy: -90.603645 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -273.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328254 (E_RNA) where: Base-Base interactions energy: -168.777 where: short stacking energy: -82.511 Base-Backbone interact. energy: -1.405 local terms energy: -103.146785 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -17.206 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -223.725371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.725371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.786578 (E_RNA) where: Base-Base interactions energy: -137.034 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.298 local terms energy: -86.455368 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -16.624 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -189.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.199226 (E_RNA) where: Base-Base interactions energy: -107.590 where: short stacking energy: -56.438 Base-Backbone interact. energy: -1.227 local terms energy: -83.382484 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 2.974 (S_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: 20 Temperature: 0.900000 Total energy: -388.492437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.492437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512280 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.759 local terms energy: -136.742480 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -399.981155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.981155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.023341 (E_RNA) where: Base-Base interactions energy: -269.847 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.301 local terms energy: -129.875221 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -32.328 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: 20 Temperature: 1.000000 Total energy: -402.977126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.977126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.147449 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -112.700 Base-Backbone interact. energy: 0.080 local terms energy: -130.744597 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -396.411229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.411229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.450456 (E_RNA) where: Base-Base interactions energy: -278.432 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.481 local terms energy: -117.537510 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -29.811 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -370.861100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.861100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.930772 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.102 local terms energy: -125.194183 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -315.686888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.686888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.835055 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.226 local terms energy: -112.765299 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -266.210197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.210197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.427804 (E_RNA) where: Base-Base interactions energy: -166.865 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.433 local terms energy: -99.129640 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -11.269 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -233.422645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.422645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.591069 (E_RNA) where: Base-Base interactions energy: -148.971 where: short stacking energy: -54.577 Base-Backbone interact. energy: 3.684 local terms energy: -88.304379 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -6.937 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -235.150471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.501771 (E_RNA) where: Base-Base interactions energy: -142.890 where: short stacking energy: -62.257 Base-Backbone interact. energy: -0.379 local terms energy: -92.232331 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -10.414 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -209.835229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.835229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.980075 (E_RNA) where: Base-Base interactions energy: -137.018 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.993 local terms energy: -71.969035 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -6.697 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -400.305007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.305007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.353946 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -114.783 Base-Backbone interact. energy: 3.055 local terms energy: -133.279428 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -32.584 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: 21 Temperature: 0.950000 Total energy: -389.623167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.623167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.685296 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -123.549 Base-Backbone interact. energy: -1.675 local terms energy: -129.864629 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -391.986843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.986843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.129288 (E_RNA) where: Base-Base interactions energy: -268.894 where: short stacking energy: -105.641 Base-Backbone interact. energy: 0.981 local terms energy: -124.215983 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -32.307 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -379.892233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.175427 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.627 local terms energy: -124.694770 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -390.399889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.399889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580384 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -114.495 Base-Backbone interact. energy: -1.469 local terms energy: -127.714512 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -34.130 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: 21 Temperature: 1.150000 Total energy: -273.361974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.361974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.368085 (E_RNA) where: Base-Base interactions energy: -180.259 where: short stacking energy: -79.405 Base-Backbone interact. energy: 1.125 local terms energy: -94.234281 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -299.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.172465 (E_RNA) where: Base-Base interactions energy: -183.771 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.098 local terms energy: -116.303153 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -25.496 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -222.659984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.659984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.761143 (E_RNA) where: Base-Base interactions energy: -122.442 where: short stacking energy: -40.072 Base-Backbone interact. energy: -1.170 local terms energy: -99.148982 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -3.820 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -212.623389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.818485 (E_RNA) where: Base-Base interactions energy: -119.158 where: short stacking energy: -47.605 Base-Backbone interact. energy: -0.563 local terms energy: -93.097831 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -8.210 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -209.948327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010446 (E_RNA) where: Base-Base interactions energy: -128.182 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.359 local terms energy: -81.469378 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -408.917541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.917541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917541 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.490 local terms energy: -144.517766 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -391.943080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.943080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.944597 (E_RNA) where: Base-Base interactions energy: -267.845 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.756 local terms energy: -123.343595 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.543 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -395.825674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.863433 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -108.320 Base-Backbone interact. energy: -1.085 local terms energy: -132.626990 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -384.213765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.213765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.224983 (E_RNA) where: Base-Base interactions energy: -264.595 where: short stacking energy: -112.143 Base-Backbone interact. energy: -1.416 local terms energy: -118.214134 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -32.756 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -338.636199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.636199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.702393 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -95.609 Base-Backbone interact. energy: -0.125 local terms energy: -122.878537 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -29.015 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -282.431125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.836384 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -63.255 Base-Backbone interact. energy: 0.213 local terms energy: -102.644366 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -14.359 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -280.133980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.133980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.188902 (E_RNA) where: Base-Base interactions energy: -183.281 where: short stacking energy: -83.360 Base-Backbone interact. energy: 2.391 local terms energy: -99.298905 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -13.100 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -293.158638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.158638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415063 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -85.190 Base-Backbone interact. energy: -1.318 local terms energy: -102.076764 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -23.295 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -203.012469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.012469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.357736 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -59.376 Base-Backbone interact. energy: 0.753 local terms energy: -80.069771 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -9.560 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -181.758128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.758128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.513043 (E_RNA) where: Base-Base interactions energy: -105.335 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.671 local terms energy: -78.506606 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 2.755 (S_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: 23 Temperature: 0.900000 Total energy: -410.647602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.647602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664351 (E_RNA) where: Base-Base interactions energy: -261.723 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.181 local terms energy: -148.760649 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -42.396 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -398.325348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330183 (E_RNA) where: Base-Base interactions energy: -263.567 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.415 local terms energy: -134.347698 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -33.798 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: 23 Temperature: 1.000000 Total energy: -390.937596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.937596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962949 (E_RNA) where: Base-Base interactions energy: -254.066 where: short stacking energy: -112.092 Base-Backbone interact. energy: -0.482 local terms energy: -136.415550 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -394.744178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.744178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.829419 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.681 local terms energy: -138.337696 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -383.309534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.309534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.309534 (E_RNA) where: Base-Base interactions energy: -260.553 where: short stacking energy: -113.830 Base-Backbone interact. energy: -1.259 local terms energy: -121.498273 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -294.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748177 (E_RNA) where: Base-Base interactions energy: -181.587 where: short stacking energy: -80.107 Base-Backbone interact. energy: 0.278 local terms energy: -113.438983 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -277.515080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.515080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.777210 (E_RNA) where: Base-Base interactions energy: -178.611 where: short stacking energy: -70.175 Base-Backbone interact. energy: -2.001 local terms energy: -97.164817 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -255.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.423190 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.621 local terms energy: -97.731671 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -12.800 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -251.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.304192 (E_RNA) where: Base-Base interactions energy: -162.436 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.376 local terms energy: -88.491643 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -14.591 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -202.123766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.123766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.644088 (E_RNA) where: Base-Base interactions energy: -111.596 where: short stacking energy: -59.977 Base-Backbone interact. energy: -1.025 local terms energy: -90.022692 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -7.148 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -409.622370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.622370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.622370 (E_RNA) where: Base-Base interactions energy: -276.701 where: short stacking energy: -121.918 Base-Backbone interact. energy: -0.694 local terms energy: -132.227499 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 0.950000 Total energy: -410.431868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.431868 (E_RNA) where: Base-Base interactions energy: -267.642 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.115 local terms energy: -142.674921 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.551 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -393.597093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.597093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821286 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.112 local terms energy: -126.920532 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -375.333551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.333551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.456731 (E_RNA) where: Base-Base interactions energy: -252.750 where: short stacking energy: -117.007 Base-Backbone interact. energy: 1.948 local terms energy: -124.654437 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -29.491 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -372.365032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.440048 (E_RNA) where: Base-Base interactions energy: -251.528 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.427 local terms energy: -120.484734 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -311.580093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.580093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.608502 (E_RNA) where: Base-Base interactions energy: -204.325 where: short stacking energy: -90.997 Base-Backbone interact. energy: -3.333 local terms energy: -103.950249 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -25.952 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -287.727270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762372 (E_RNA) where: Base-Base interactions energy: -180.384 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.222 local terms energy: -107.157117 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -27.350 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -245.208424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.208424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.218663 (E_RNA) where: Base-Base interactions energy: -168.251 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.754 local terms energy: -76.214401 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -7.418 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -232.452437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.452437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.498280 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -60.001 Base-Backbone interact. energy: -2.265 local terms energy: -79.965278 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -2.195 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -261.743605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.743605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924602 (E_RNA) where: Base-Base interactions energy: -172.894 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.283 local terms energy: -88.747773 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -20.378 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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -402.144379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.144379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.239353 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -118.736 Base-Backbone interact. energy: 0.829 local terms energy: -135.677566 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.086 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -398.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.477211 (E_RNA) where: Base-Base interactions energy: -263.247 where: short stacking energy: -110.565 Base-Backbone interact. energy: -0.070 local terms energy: -135.159740 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.354 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: 25 Temperature: 1.000000 Total energy: -407.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.505931 (E_RNA) where: Base-Base interactions energy: -273.503 where: short stacking energy: -118.136 Base-Backbone interact. energy: 0.535 local terms energy: -134.537470 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -38.644 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -362.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038202 (E_RNA) where: Base-Base interactions energy: -244.680 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.104 local terms energy: -117.254172 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -28.096 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -377.837789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.884262 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.041 local terms energy: -121.214117 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -340.489423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.489423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.727893 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.971 local terms energy: -110.527393 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -297.658427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.658427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.798256 (E_RNA) where: Base-Base interactions energy: -201.751 where: short stacking energy: -88.569 Base-Backbone interact. energy: -0.267 local terms energy: -95.780376 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -11.686 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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -251.540156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.540156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573631 (E_RNA) where: Base-Base interactions energy: -160.221 where: short stacking energy: -62.282 Base-Backbone interact. energy: -1.158 local terms energy: -90.194447 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -3.187 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -221.801412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.861732 (E_RNA) where: Base-Base interactions energy: -138.597 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.149 local terms energy: -83.116293 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -11.935 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: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -185.555396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.555396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.079007 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -51.267 Base-Backbone interact. energy: 1.559 local terms energy: -77.229844 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -3.083 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: 26 Temperature: 0.900000 Total energy: -424.705572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.705572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.720807 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -129.660 Base-Backbone interact. energy: -1.919 local terms energy: -131.105618 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -36.939 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -398.790726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.790726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.903134 (E_RNA) where: Base-Base interactions energy: -260.284 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.284 local terms energy: -137.335539 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -420.983545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.984361 (E_RNA) where: Base-Base interactions energy: -274.113 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.125 local terms energy: -146.746521 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -38.108 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -360.862382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.862382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957983 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.075 local terms energy: -119.704261 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -24.851 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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -364.765746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.765746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.052637 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -107.861 Base-Backbone interact. energy: 0.404 local terms energy: -126.318642 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -31.036 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -332.371827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.371827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514219 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -91.272 Base-Backbone interact. energy: -1.601 local terms energy: -114.797815 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -18.107 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: 26 Temperature: 1.200000 Total energy: -263.579453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.579453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.585060 (E_RNA) where: Base-Base interactions energy: -166.993 where: short stacking energy: -64.237 Base-Backbone interact. energy: 1.054 local terms energy: -97.645713 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -12.340 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -298.836807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.836807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.930166 (E_RNA) where: Base-Base interactions energy: -196.348 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.321 local terms energy: -102.261120 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -21.644 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -221.501205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.501205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.653508 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -59.079 Base-Backbone interact. energy: 2.186 local terms energy: -101.030215 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -12.726 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -241.136750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.136750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.236721 (E_RNA) where: Base-Base interactions energy: -138.829 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.189 local terms energy: -102.218587 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -16.160 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -422.524375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.539666 (E_RNA) where: Base-Base interactions energy: -276.313 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.235 local terms energy: -145.991080 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -418.485949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.485949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651799 (E_RNA) where: Base-Base interactions energy: -266.081 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.004 local terms energy: -152.566286 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -390.723539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.723539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823389 (E_RNA) where: Base-Base interactions energy: -249.771 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.004 local terms energy: -141.048384 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -376.404365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.404365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508473 (E_RNA) where: Base-Base interactions energy: -249.048 where: short stacking energy: -104.861 Base-Backbone interact. energy: -1.572 local terms energy: -125.888373 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -320.239818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.239818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276726 (E_RNA) where: Base-Base interactions energy: -215.585 where: short stacking energy: -85.980 Base-Backbone interact. energy: 1.230 local terms energy: -105.921845 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -20.245 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -282.237096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.237096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310318 (E_RNA) where: Base-Base interactions energy: -165.152 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.153 local terms energy: -117.005094 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -300.801220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.801220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.864080 (E_RNA) where: Base-Base interactions energy: -202.783 where: short stacking energy: -97.127 Base-Backbone interact. energy: 0.713 local terms energy: -98.794835 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -23.338 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -269.028274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.028274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.050825 (E_RNA) where: Base-Base interactions energy: -161.013 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.876 local terms energy: -107.162072 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -16.584 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -241.174757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.174757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.265108 (E_RNA) where: Base-Base interactions energy: -143.741 where: short stacking energy: -68.831 Base-Backbone interact. energy: -1.983 local terms energy: -95.541016 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -14.099 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -215.269186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.269186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.340959 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -48.217 Base-Backbone interact. energy: -1.149 local terms energy: -90.919777 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -6.529 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -428.723490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.723490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.738586 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.318 local terms energy: -144.104766 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.212 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -404.253069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.253069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.570102 (E_RNA) where: Base-Base interactions energy: -268.286 where: short stacking energy: -117.546 Base-Backbone interact. energy: -2.054 local terms energy: -134.229944 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -31.845 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: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -393.320559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.320559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343719 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -104.881 Base-Backbone interact. energy: -1.098 local terms energy: -141.791569 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -31.689 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -378.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.325273 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.204 local terms energy: -132.965900 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -360.195083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.195083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415722 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.742 local terms energy: -115.495342 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -20.983 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: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -273.032092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.053811 (E_RNA) where: Base-Base interactions energy: -171.891 where: short stacking energy: -82.681 Base-Backbone interact. energy: -1.277 local terms energy: -99.885694 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -12.944 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -258.116636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.116636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.278574 (E_RNA) where: Base-Base interactions energy: -154.653 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.840 local terms energy: -102.785450 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -277.868925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.868925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.052537 (E_RNA) where: Base-Base interactions energy: -185.701 where: short stacking energy: -83.287 Base-Backbone interact. energy: -0.132 local terms energy: -92.219421 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -231.884110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.884110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.947659 (E_RNA) where: Base-Base interactions energy: -131.359 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.081 local terms energy: -100.507109 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -12.502 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -240.024539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.024539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.050364 (E_RNA) where: Base-Base interactions energy: -147.094 where: short stacking energy: -55.985 Base-Backbone interact. energy: -1.226 local terms energy: -91.729693 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -11.371 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: 29 Temperature: 0.900000 Total energy: -429.272882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.272882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283337 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -113.472 Base-Backbone interact. energy: -1.819 local terms energy: -140.488743 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -37.190 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: 29 Temperature: 0.950000 Total energy: -410.846292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.846292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.876422 (E_RNA) where: Base-Base interactions energy: -275.383 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.308 local terms energy: -135.185120 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -392.114624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.155800 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -107.455 Base-Backbone interact. energy: 0.443 local terms energy: -134.878744 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -39.420 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -377.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.062370 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -98.148 Base-Backbone interact. energy: -1.074 local terms energy: -137.073068 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -32.212 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -362.395051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.395051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509280 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -105.291 Base-Backbone interact. energy: 0.074 local terms energy: -107.398548 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -27.808 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -267.540028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.540028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.634803 (E_RNA) where: Base-Base interactions energy: -186.276 where: short stacking energy: -69.914 Base-Backbone interact. energy: -0.937 local terms energy: -80.421428 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -3.676 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -236.564185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.564185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.581508 (E_RNA) where: Base-Base interactions energy: -144.873 where: short stacking energy: -63.577 Base-Backbone interact. energy: 0.492 local terms energy: -92.200269 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -259.937009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.937009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.185560 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -60.757 Base-Backbone interact. energy: -1.549 local terms energy: -99.234999 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -3.804 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: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -244.521633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.795710 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.465 local terms energy: -95.088778 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -12.376 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -226.831022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.979963 (E_RNA) where: Base-Base interactions energy: -139.591 where: short stacking energy: -54.405 Base-Backbone interact. energy: -1.038 local terms energy: -86.351074 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -3.930 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -442.050319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.050319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058546 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.716 local terms energy: -144.346408 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -409.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.830376 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -115.054 Base-Backbone interact. energy: -0.810 local terms energy: -144.857240 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -396.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534486 (E_RNA) where: Base-Base interactions energy: -275.463 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.152 local terms energy: -120.919006 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: -0.000 (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: 30 Temperature: 1.050000 Total energy: -386.844839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.844839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.917013 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -103.553 Base-Backbone interact. energy: -0.101 local terms energy: -128.423080 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -369.975264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622550 (E_RNA) where: Base-Base interactions energy: -246.816 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.450 local terms energy: -123.356267 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -281.612553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.612553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.321452 (E_RNA) where: Base-Base interactions energy: -183.119 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.701 local terms energy: -98.500910 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -279.482529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.749098 (E_RNA) where: Base-Base interactions energy: -182.172 where: short stacking energy: -76.327 Base-Backbone interact. energy: -1.097 local terms energy: -96.479730 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -15.970 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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -226.502786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.502786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.535943 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -64.023 Base-Backbone interact. energy: -1.022 local terms energy: -86.438971 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -1.571 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -247.267769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.267769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.586894 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -64.911 Base-Backbone interact. energy: -0.683 local terms energy: -99.803896 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -222.223382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.223382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.634112 (E_RNA) where: Base-Base interactions energy: -130.420 where: short stacking energy: -56.826 Base-Backbone interact. energy: -0.384 local terms energy: -91.830068 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -10.995 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -433.800602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.800602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.800602 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.153 local terms energy: -138.792507 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 0.950000 Total energy: -406.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.838348 (E_RNA) where: Base-Base interactions energy: -272.915 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.070 local terms energy: -133.852819 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.047 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -397.846633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.846633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.096738 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -105.623 Base-Backbone interact. energy: -1.437 local terms energy: -128.760973 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -376.300979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.300979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.359622 (E_RNA) where: Base-Base interactions energy: -255.262 where: short stacking energy: -101.387 Base-Backbone interact. energy: -1.216 local terms energy: -119.881800 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -351.242819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.242819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.405367 (E_RNA) where: Base-Base interactions energy: -233.998 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.759 local terms energy: -116.647905 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -324.864004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.864004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882153 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.313 local terms energy: -118.918648 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -25.134 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: 31 Temperature: 1.200000 Total energy: -272.300940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.300940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.541012 (E_RNA) where: Base-Base interactions energy: -177.411 where: short stacking energy: -71.905 Base-Backbone interact. energy: -2.207 local terms energy: -92.923038 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -6.063 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: 31 Temperature: 1.250000 Total energy: -302.956506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.956506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.059522 (E_RNA) where: Base-Base interactions energy: -190.012 where: short stacking energy: -76.584 Base-Backbone interact. energy: 0.003 local terms energy: -113.050670 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -20.824 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -216.244674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.245043 (E_RNA) where: Base-Base interactions energy: -123.160 where: short stacking energy: -50.916 Base-Backbone interact. energy: 0.806 local terms energy: -93.890449 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -232.903692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292145 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -65.226 Base-Backbone interact. energy: -1.837 local terms energy: -88.328519 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -13.478 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -430.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.184237 (E_RNA) where: Base-Base interactions energy: -287.740 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.317 local terms energy: -143.126528 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -420.086908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.086908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.289983 (E_RNA) where: Base-Base interactions energy: -279.125 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.664 local terms energy: -140.501012 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -34.572 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -402.972641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.972641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360958 (E_RNA) where: Base-Base interactions energy: -280.560 where: short stacking energy: -115.520 Base-Backbone interact. energy: -1.009 local terms energy: -121.792288 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -370.929647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.171087 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -106.572 Base-Backbone interact. energy: -1.344 local terms energy: -123.319327 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -28.019 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -371.835136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.835136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.088674 (E_RNA) where: Base-Base interactions energy: -254.805 where: short stacking energy: -115.483 Base-Backbone interact. energy: 1.379 local terms energy: -118.662352 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -334.155981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.155981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.159531 (E_RNA) where: Base-Base interactions energy: -218.022 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.966 local terms energy: -115.171767 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -20.686 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -300.391001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.391001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.834989 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.246 local terms energy: -107.452294 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -255.435047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.435047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.675971 (E_RNA) where: Base-Base interactions energy: -152.605 where: short stacking energy: -68.676 Base-Backbone interact. energy: -0.499 local terms energy: -102.571130 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -11.775 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -227.822862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.822862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.854208 (E_RNA) where: Base-Base interactions energy: -137.368 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.400 local terms energy: -90.086248 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -9.283 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -213.523051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.523051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.736203 (E_RNA) where: Base-Base interactions energy: -135.642 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.630 local terms energy: -77.464659 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -7.511 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -427.370344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.370344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.482039 (E_RNA) where: Base-Base interactions energy: -287.193 where: short stacking energy: -111.230 Base-Backbone interact. energy: 0.318 local terms energy: -140.607410 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -427.811000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.811000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.820831 (E_RNA) where: Base-Base interactions energy: -290.984 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.122 local terms energy: -136.715389 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -407.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.555513 (E_RNA) where: Base-Base interactions energy: -276.702 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.048 local terms energy: -130.805531 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -381.622402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.633059 (E_RNA) where: Base-Base interactions energy: -266.842 where: short stacking energy: -101.755 Base-Backbone interact. energy: 1.630 local terms energy: -116.421453 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -29.132 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: 33 Temperature: 1.100000 Total energy: -357.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161596 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -91.314 Base-Backbone interact. energy: -2.456 local terms energy: -123.217515 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -318.127542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.127542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149063 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -86.655 Base-Backbone interact. energy: -1.108 local terms energy: -108.174772 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -18.497 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -284.387064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.387064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.444037 (E_RNA) where: Base-Base interactions energy: -185.082 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.233 local terms energy: -99.128417 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -249.055675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.055675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.059447 (E_RNA) where: Base-Base interactions energy: -152.506 where: short stacking energy: -66.906 Base-Backbone interact. energy: -0.216 local terms energy: -96.337669 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -17.274 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -250.718134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.718134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.741664 (E_RNA) where: Base-Base interactions energy: -153.508 where: short stacking energy: -68.646 Base-Backbone interact. energy: 1.258 local terms energy: -98.491388 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -16.753 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -201.818112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.818112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.343679 (E_RNA) where: Base-Base interactions energy: -117.187 where: short stacking energy: -58.356 Base-Backbone interact. energy: 0.581 local terms energy: -85.738372 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -430.909924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.909924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.999613 (E_RNA) where: Base-Base interactions energy: -290.549 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.234 local terms energy: -140.216659 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -34.654 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: 34 Temperature: 0.950000 Total energy: -416.165730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.165730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.185324 (E_RNA) where: Base-Base interactions energy: -276.788 where: short stacking energy: -104.487 Base-Backbone interact. energy: 0.249 local terms energy: -139.646338 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.096 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -400.919145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.955426 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.965 local terms energy: -136.307176 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -387.194653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.194653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.283456 (E_RNA) where: Base-Base interactions energy: -269.253 where: short stacking energy: -113.479 Base-Backbone interact. energy: 0.344 local terms energy: -118.374175 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -30.001 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: 34 Temperature: 1.100000 Total energy: -312.823046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.823046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.094058 (E_RNA) where: Base-Base interactions energy: -201.311 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.232 local terms energy: -111.550718 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -328.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.539791 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -84.398 Base-Backbone interact. energy: 0.478 local terms energy: -113.938492 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.200000 Total energy: -295.174888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251794 (E_RNA) where: Base-Base interactions energy: -197.136 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.481 local terms energy: -97.634451 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -11.693 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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -257.186939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.186939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.399916 (E_RNA) where: Base-Base interactions energy: -159.872 where: short stacking energy: -62.386 Base-Backbone interact. energy: -1.503 local terms energy: -96.024722 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -7.341 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -230.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596461 (E_RNA) where: Base-Base interactions energy: -139.963 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.434 local terms energy: -90.199195 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -6.981 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -206.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605674 (E_RNA) where: Base-Base interactions energy: -134.799 where: short stacking energy: -57.994 Base-Backbone interact. energy: -0.354 local terms energy: -72.452717 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -418.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481121 (E_RNA) where: Base-Base interactions energy: -277.416 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.405 local terms energy: -140.660519 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -413.405426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405426 (E_RNA) where: Base-Base interactions energy: -276.067 where: short stacking energy: -121.726 Base-Backbone interact. energy: -1.182 local terms energy: -136.155746 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: -0.000 (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: 35 Temperature: 1.000000 Total energy: -407.114588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.114588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.361328 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.737 local terms energy: -143.100625 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -385.237710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.275563 (E_RNA) where: Base-Base interactions energy: -258.090 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.353 local terms energy: -126.831974 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.733 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -324.033767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.033767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.138547 (E_RNA) where: Base-Base interactions energy: -207.374 where: short stacking energy: -92.966 Base-Backbone interact. energy: 0.767 local terms energy: -117.531581 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -27.319 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: 35 Temperature: 1.150000 Total energy: -349.769511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.769511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.997096 (E_RNA) where: Base-Base interactions energy: -230.147 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.849 local terms energy: -119.001164 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -311.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.069721 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.164 local terms energy: -89.938576 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -244.279285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.279285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.353376 (E_RNA) where: Base-Base interactions energy: -146.767 where: short stacking energy: -70.719 Base-Backbone interact. energy: 0.470 local terms energy: -98.056971 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -20.291 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: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -239.319996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.319996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.354992 (E_RNA) where: Base-Base interactions energy: -155.890 where: short stacking energy: -70.728 Base-Backbone interact. energy: 3.231 local terms energy: -86.695859 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -12.091 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -228.931401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.931401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.167515 (E_RNA) where: Base-Base interactions energy: -147.267 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.292 local terms energy: -81.608833 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -6.971 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -430.657152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.657152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.678818 (E_RNA) where: Base-Base interactions energy: -281.820 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.324 local terms energy: -148.535182 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -36.382 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -397.664333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.664333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.754590 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.231 local terms energy: -127.736665 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -412.283150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.283150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.325477 (E_RNA) where: Base-Base interactions energy: -275.678 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.101 local terms energy: -136.546422 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -390.669728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.669728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.743642 (E_RNA) where: Base-Base interactions energy: -263.409 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.746 local terms energy: -126.589464 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -32.665 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: 36 Temperature: 1.100000 Total energy: -339.393229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456498 (E_RNA) where: Base-Base interactions energy: -229.430 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.658 local terms energy: -109.368871 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -21.659 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -292.876921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069097 (E_RNA) where: Base-Base interactions energy: -190.529 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.674 local terms energy: -101.865390 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -309.201068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.201068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.343941 (E_RNA) where: Base-Base interactions energy: -205.102 where: short stacking energy: -78.089 Base-Backbone interact. energy: -0.910 local terms energy: -103.332227 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -14.143 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -286.695991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.695991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.831658 (E_RNA) where: Base-Base interactions energy: -190.987 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.286 local terms energy: -95.558419 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -17.649 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -241.475118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.475118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.529364 (E_RNA) where: Base-Base interactions energy: -154.605 where: short stacking energy: -57.980 Base-Backbone interact. energy: 1.402 local terms energy: -88.326234 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -14.683 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -233.721938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.721938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.767073 (E_RNA) where: Base-Base interactions energy: -149.876 where: short stacking energy: -58.879 Base-Backbone interact. energy: 2.108 local terms energy: -85.999139 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -423.894612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.894612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.239823 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.054 local terms energy: -144.280277 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -396.070052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.148250 (E_RNA) where: Base-Base interactions energy: -276.805 where: short stacking energy: -99.386 Base-Backbone interact. energy: -0.444 local terms energy: -118.898653 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -27.716 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -378.917013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.917013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.021198 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -92.858 Base-Backbone interact. energy: -1.338 local terms energy: -119.295547 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -348.557984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.641219 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -93.423 Base-Backbone interact. energy: -2.960 local terms energy: -103.763840 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -371.527447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.527447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.636609 (E_RNA) where: Base-Base interactions energy: -251.211 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.997 local terms energy: -119.429099 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.173 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: 37 Temperature: 1.150000 Total energy: -341.732195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.732195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.790592 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -88.828 Base-Backbone interact. energy: -1.291 local terms energy: -106.035664 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -286.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.093085 (E_RNA) where: Base-Base interactions energy: -190.142 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.447 local terms energy: -95.503560 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -13.691 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -273.376949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.376949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.384248 (E_RNA) where: Base-Base interactions energy: -173.754 where: short stacking energy: -77.350 Base-Backbone interact. energy: -1.101 local terms energy: -98.529558 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -273.376844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.376844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.723191 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -70.382 Base-Backbone interact. energy: 0.399 local terms energy: -90.099513 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -17.700 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -244.206451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.206451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.884879 (E_RNA) where: Base-Base interactions energy: -149.730 where: short stacking energy: -68.958 Base-Backbone interact. energy: -2.243 local terms energy: -92.911759 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -415.941122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.941122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.116514 (E_RNA) where: Base-Base interactions energy: -270.391 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.695 local terms energy: -145.030114 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -35.508 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -396.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.944934 (E_RNA) where: Base-Base interactions energy: -274.299 where: short stacking energy: -103.657 Base-Backbone interact. energy: -1.137 local terms energy: -121.509175 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -25.365 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -388.592112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.592112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.604922 (E_RNA) where: Base-Base interactions energy: -265.282 where: short stacking energy: -109.031 Base-Backbone interact. energy: -0.183 local terms energy: -123.139753 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -28.811 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: 38 Temperature: 1.050000 Total energy: -364.591485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.591485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.591485 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -107.763 Base-Backbone interact. energy: -3.215 local terms energy: -108.101659 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -370.300540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.313692 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -110.028 Base-Backbone interact. energy: 0.350 local terms energy: -111.577606 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -355.461223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.461223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581761 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.600 local terms energy: -108.694341 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -26.691 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -305.084081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.084081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.106011 (E_RNA) where: Base-Base interactions energy: -201.579 where: short stacking energy: -83.158 Base-Backbone interact. energy: -1.331 local terms energy: -102.196299 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -247.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.979760 (E_RNA) where: Base-Base interactions energy: -157.844 where: short stacking energy: -54.365 Base-Backbone interact. energy: 0.084 local terms energy: -90.219823 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -3.301 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -225.646547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.646547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.880762 (E_RNA) where: Base-Base interactions energy: -146.566 where: short stacking energy: -58.757 Base-Backbone interact. energy: 0.827 local terms energy: -80.142023 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -6.356 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -257.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.374152 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.880 local terms energy: -101.535050 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -405.508904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.508904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.582099 (E_RNA) where: Base-Base interactions energy: -266.719 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.015 local terms energy: -138.848101 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.556 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -393.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001873 (E_RNA) where: Base-Base interactions energy: -258.462 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.123 local terms energy: -135.417082 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -392.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.833198 (E_RNA) where: Base-Base interactions energy: -261.050 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.343 local terms energy: -131.440000 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -35.817 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: 39 Temperature: 1.050000 Total energy: -393.107834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.107834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.359865 (E_RNA) where: Base-Base interactions energy: -267.484 where: short stacking energy: -97.422 Base-Backbone interact. energy: 1.781 local terms energy: -127.656617 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -337.294498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.294498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.366883 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -90.568 Base-Backbone interact. energy: 0.436 local terms energy: -112.875064 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -19.907 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: 39 Temperature: 1.150000 Total energy: -350.205874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.205874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.687764 (E_RNA) where: Base-Base interactions energy: -240.058 where: short stacking energy: -103.013 Base-Backbone interact. energy: -1.002 local terms energy: -109.628554 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -287.564627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.564627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.564627 (E_RNA) where: Base-Base interactions energy: -174.999 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.444 local terms energy: -112.121471 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -228.918869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.918869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.952433 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.277 local terms energy: -91.432449 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -10.643 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -247.260111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.260111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.324973 (E_RNA) where: Base-Base interactions energy: -159.674 where: short stacking energy: -55.245 Base-Backbone interact. energy: 0.861 local terms energy: -88.511756 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -8.535 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -213.905208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.905208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.322721 (E_RNA) where: Base-Base interactions energy: -129.112 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.151 local terms energy: -85.059063 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -423.168414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.168414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.168414 (E_RNA) where: Base-Base interactions energy: -281.633 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.005 local terms energy: -141.530699 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: -0.000 (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: 40 Temperature: 0.950000 Total energy: -392.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.676212 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -114.434 Base-Backbone interact. energy: -0.372 local terms energy: -135.965038 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -393.276872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.276872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.276872 (E_RNA) where: Base-Base interactions energy: -260.030 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.432 local terms energy: -132.814340 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.050000 Total energy: -399.540864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.540864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.862980 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.134 local terms energy: -137.358409 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -358.474300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.474300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571441 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -104.629 Base-Backbone interact. energy: 0.376 local terms energy: -122.267573 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -340.928062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013314 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -88.554 Base-Backbone interact. energy: -1.554 local terms energy: -115.760772 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -27.784 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: 40 Temperature: 1.200000 Total energy: -333.129803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.159237 (E_RNA) where: Base-Base interactions energy: -205.463 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.887 local terms energy: -126.808954 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -27.208 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -245.284996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.284996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.383257 (E_RNA) where: Base-Base interactions energy: -160.464 where: short stacking energy: -60.331 Base-Backbone interact. energy: -0.200 local terms energy: -84.719589 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -12.469 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -237.610611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.610611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.794960 (E_RNA) where: Base-Base interactions energy: -149.614 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.683 local terms energy: -87.497948 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -228.380562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.380562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447970 (E_RNA) where: Base-Base interactions energy: -140.247 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.267 local terms energy: -87.934118 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -14.313 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -416.594847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.594847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.601828 (E_RNA) where: Base-Base interactions energy: -280.546 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.211 local terms energy: -135.844806 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -401.612283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.612283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.759968 (E_RNA) where: Base-Base interactions energy: -262.841 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.146 local terms energy: -138.772676 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -386.852241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.852241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046580 (E_RNA) where: Base-Base interactions energy: -259.072 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.023 local terms energy: -127.951264 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -381.333577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.485541 (E_RNA) where: Base-Base interactions energy: -252.043 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.477 local terms energy: -128.965396 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -353.505720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.505720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.533445 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.257 local terms energy: -118.251777 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -32.080 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -380.911397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.911397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.917901 (E_RNA) where: Base-Base interactions energy: -261.004 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.557 local terms energy: -119.356495 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -34.874 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: 41 Temperature: 1.200000 Total energy: -279.665815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.665815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836288 (E_RNA) where: Base-Base interactions energy: -178.684 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.565 local terms energy: -100.587132 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -247.436580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.436580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.816427 (E_RNA) where: Base-Base interactions energy: -157.803 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.857 local terms energy: -89.155811 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -9.382 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -241.230981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.230981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.233907 (E_RNA) where: Base-Base interactions energy: -143.535 where: short stacking energy: -68.177 Base-Backbone interact. energy: -0.678 local terms energy: -97.020810 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -17.338 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -213.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.842984 (E_RNA) where: Base-Base interactions energy: -110.897 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.714 local terms energy: -102.231821 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -7.751 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -414.374959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.374959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.489944 (E_RNA) where: Base-Base interactions energy: -277.360 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.115 local terms energy: -137.014809 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -395.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966227 (E_RNA) where: Base-Base interactions energy: -252.838 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.223 local terms energy: -142.905084 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -400.048730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.234675 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.121 local terms energy: -132.747839 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -38.335 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -370.641033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.733371 (E_RNA) where: Base-Base interactions energy: -243.724 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.158 local terms energy: -126.851317 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -28.258 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: 42 Temperature: 1.100000 Total energy: -355.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484112 (E_RNA) where: Base-Base interactions energy: -226.004 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.075 local terms energy: -129.405350 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -27.625 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: 42 Temperature: 1.150000 Total energy: -320.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.381284 (E_RNA) where: Base-Base interactions energy: -219.064 where: short stacking energy: -85.288 Base-Backbone interact. energy: -2.037 local terms energy: -99.280298 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -245.149242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.149242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.198648 (E_RNA) where: Base-Base interactions energy: -138.726 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.032 local terms energy: -106.440501 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -247.199315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.199315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.796625 (E_RNA) where: Base-Base interactions energy: -164.012 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.125 local terms energy: -83.659788 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -264.935725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.935725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.151144 (E_RNA) where: Base-Base interactions energy: -176.229 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.176 local terms energy: -88.746764 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -11.218 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -209.393144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.393144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.500166 (E_RNA) where: Base-Base interactions energy: -125.127 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.139 local terms energy: -84.234106 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -7.039 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -409.396834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.396834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.477953 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.544 local terms energy: -138.260944 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -402.330321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.330321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.609829 (E_RNA) where: Base-Base interactions energy: -270.476 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.166 local terms energy: -131.968122 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -403.760650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.760650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.004081 (E_RNA) where: Base-Base interactions energy: -265.962 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.114 local terms energy: -137.928073 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -374.409412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.409412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.428161 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.292 local terms energy: -122.126942 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -361.164986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.164986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.304299 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.277 local terms energy: -125.916422 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -352.555983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.555983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860122 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.706 local terms energy: -110.270977 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -21.113 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -260.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.151511 (E_RNA) where: Base-Base interactions energy: -176.020 where: short stacking energy: -88.407 Base-Backbone interact. energy: -0.725 local terms energy: -83.406716 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -15.005 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: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -266.004662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004662 (E_RNA) where: Base-Base interactions energy: -184.463 where: short stacking energy: -67.196 Base-Backbone interact. energy: 0.723 local terms energy: -82.264432 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -238.276056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.276056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.574175 (E_RNA) where: Base-Base interactions energy: -143.536 where: short stacking energy: -59.908 Base-Backbone interact. energy: -0.355 local terms energy: -94.683563 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -16.151 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -197.790037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.790037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.997054 (E_RNA) where: Base-Base interactions energy: -119.084 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.336 local terms energy: -78.577739 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -422.620158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.914868 (E_RNA) where: Base-Base interactions energy: -288.592 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.509 local terms energy: -133.814219 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -32.396 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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -400.766987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.766987 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -117.478 Base-Backbone interact. energy: -1.133 local terms energy: -142.799092 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -399.747104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.747104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.796460 (E_RNA) where: Base-Base interactions energy: -267.774 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.823 local terms energy: -131.198808 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -31.874 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: 44 Temperature: 1.050000 Total energy: -384.227738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.398191 (E_RNA) where: Base-Base interactions energy: -255.467 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.454 local terms energy: -128.476751 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -37.763 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -360.621279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.679939 (E_RNA) where: Base-Base interactions energy: -240.657 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.327 local terms energy: -119.696220 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -25.125 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: 44 Temperature: 1.150000 Total energy: -367.435462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.435462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.443852 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -104.480 Base-Backbone interact. energy: -2.569 local terms energy: -114.033992 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -268.315659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.315659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.328091 (E_RNA) where: Base-Base interactions energy: -164.283 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.307 local terms energy: -103.738698 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -17.700 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -251.699869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.699869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828328 (E_RNA) where: Base-Base interactions energy: -149.407 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.458 local terms energy: -101.962775 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -15.255 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -242.223279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.223279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.389503 (E_RNA) where: Base-Base interactions energy: -166.756 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.384 local terms energy: -75.248882 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -6.340 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: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -207.201589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.201589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.621923 (E_RNA) where: Base-Base interactions energy: -123.778 where: short stacking energy: -54.975 Base-Backbone interact. energy: -0.323 local terms energy: -83.521013 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -10.559 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -421.632419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.632419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.632419 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.528 local terms energy: -140.302009 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -397.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.003149 (E_RNA) where: Base-Base interactions energy: -266.197 where: short stacking energy: -122.757 Base-Backbone interact. energy: 0.742 local terms energy: -132.547719 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.756 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -408.902390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.902390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.029006 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -115.992 Base-Backbone interact. energy: 0.783 local terms energy: -130.015469 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -38.013 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: 45 Temperature: 1.050000 Total energy: -384.851339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.851339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.910572 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -93.664 Base-Backbone interact. energy: -1.696 local terms energy: -126.471897 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -378.136773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.136773 (E_RNA) where: Base-Base interactions energy: -249.718 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.289 local terms energy: -128.130138 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -372.892131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.892131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.105806 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -112.614 Base-Backbone interact. energy: 0.379 local terms energy: -129.854615 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -275.871652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067832 (E_RNA) where: Base-Base interactions energy: -173.986 where: short stacking energy: -90.890 Base-Backbone interact. energy: 1.421 local terms energy: -103.502656 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -22.295 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -246.083653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.083653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.254538 (E_RNA) where: Base-Base interactions energy: -160.208 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.899 local terms energy: -85.147760 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -8.715 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -206.656736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.656736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.975610 (E_RNA) where: Base-Base interactions energy: -126.507 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.204 local terms energy: -80.264696 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -5.253 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -254.060501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.396129 (E_RNA) where: Base-Base interactions energy: -159.944 where: short stacking energy: -59.382 Base-Backbone interact. energy: -1.749 local terms energy: -92.702828 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -414.492208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.492208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.578294 (E_RNA) where: Base-Base interactions energy: -275.400 where: short stacking energy: -117.615 Base-Backbone interact. energy: -2.233 local terms energy: -136.945417 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -400.690642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.690642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.888249 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.055 local terms energy: -148.199309 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -403.708682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.708682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977314 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.310 local terms energy: -132.851215 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.269 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -376.964451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.964451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.083736 (E_RNA) where: Base-Base interactions energy: -252.851 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.778 local terms energy: -123.455005 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -374.972343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.972343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978965 (E_RNA) where: Base-Base interactions energy: -252.757 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.040 local terms energy: -122.182035 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -328.295559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.376366 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.078 local terms energy: -113.096236 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -22.885 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -272.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874345 (E_RNA) where: Base-Base interactions energy: -167.326 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.632 local terms energy: -104.916131 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -18.336 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -282.925344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.111646 (E_RNA) where: Base-Base interactions energy: -186.131 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.563 local terms energy: -96.416944 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -20.121 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -245.833523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.833523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.995511 (E_RNA) where: Base-Base interactions energy: -151.794 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.894 local terms energy: -93.307942 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -15.522 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -205.003324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.003324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057188 (E_RNA) where: Base-Base interactions energy: -118.007 where: short stacking energy: -53.255 Base-Backbone interact. energy: -0.547 local terms energy: -86.502869 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -16.045 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: 47 Temperature: 0.900000 Total energy: -407.833458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.833458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969510 (E_RNA) where: Base-Base interactions energy: -271.120 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.683 local terms energy: -136.166642 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -33.755 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -406.035082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.035082 (E_RNA) where: Base-Base interactions energy: -273.002 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.034 local terms energy: -132.999632 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -400.181341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.181341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.226589 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -114.586 Base-Backbone interact. energy: 0.137 local terms energy: -129.250311 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -373.816656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.816656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816656 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -94.800 Base-Backbone interact. energy: -1.010 local terms energy: -123.711163 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: -0.000 (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: 47 Temperature: 1.100000 Total energy: -388.309555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.309555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.309555 (E_RNA) where: Base-Base interactions energy: -263.272 where: short stacking energy: -119.040 Base-Backbone interact. energy: 0.380 local terms energy: -125.417823 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -300.663566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.663566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.669091 (E_RNA) where: Base-Base interactions energy: -182.971 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.447 local terms energy: -117.251453 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -287.784254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.784254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.878502 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.307 local terms energy: -117.705851 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -17.459 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -245.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.196522 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.658 local terms energy: -99.928789 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -18.667 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -268.392121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.392121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.441221 (E_RNA) where: Base-Base interactions energy: -166.498 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.799 local terms energy: -101.144398 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -15.419 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -197.164353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.164353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.211760 (E_RNA) where: Base-Base interactions energy: -111.016 where: short stacking energy: -51.456 Base-Backbone interact. energy: -0.781 local terms energy: -85.415200 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -407.630024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.630024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.659873 (E_RNA) where: Base-Base interactions energy: -267.308 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.341 local terms energy: -140.011063 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -33.362 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -409.312869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.312869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.345320 (E_RNA) where: Base-Base interactions energy: -273.404 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.907 local terms energy: -135.033800 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -398.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.187681 (E_RNA) where: Base-Base interactions energy: -262.549 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.161 local terms energy: -135.477940 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.050000 Total energy: -360.947534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.947534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.089367 (E_RNA) where: Base-Base interactions energy: -236.611 where: short stacking energy: -100.177 Base-Backbone interact. energy: 0.655 local terms energy: -125.133401 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -376.541321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620303 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.939 local terms energy: -124.688143 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -29.817 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -285.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720291 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -75.320 Base-Backbone interact. energy: 0.369 local terms energy: -108.125102 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -319.277568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.277568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.277568 (E_RNA) where: Base-Base interactions energy: -212.594 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.018 local terms energy: -106.665400 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -241.302655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.302655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.563477 (E_RNA) where: Base-Base interactions energy: -147.737 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.639 local terms energy: -94.188267 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -9.870 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -243.940335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.940335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.100220 (E_RNA) where: Base-Base interactions energy: -142.724 where: short stacking energy: -68.745 Base-Backbone interact. energy: 2.246 local terms energy: -103.622167 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -12.584 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -184.495987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.495987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.966891 (E_RNA) where: Base-Base interactions energy: -95.274 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.437 local terms energy: -89.255725 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -3.773 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -416.922398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.922398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.927626 (E_RNA) where: Base-Base interactions energy: -282.529 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.012 local terms energy: -134.385876 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -407.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.757268 (E_RNA) where: Base-Base interactions energy: -267.634 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.107 local terms energy: -140.016248 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -399.972173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.052103 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.595 local terms energy: -134.196569 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -381.635848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.635848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705841 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.273 local terms energy: -125.151175 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -370.324150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.324150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.919684 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.166 local terms energy: -133.316318 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.196 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -356.955099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.955099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.094360 (E_RNA) where: Base-Base interactions energy: -240.100 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.129 local terms energy: -116.865834 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -252.630301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.630301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.799951 (E_RNA) where: Base-Base interactions energy: -142.310 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.303 local terms energy: -110.186582 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -271.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.456072 (E_RNA) where: Base-Base interactions energy: -166.961 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.200 local terms energy: -104.294728 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -12.033 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: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -231.446657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.446657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.084682 (E_RNA) where: Base-Base interactions energy: -144.308 where: short stacking energy: -65.611 Base-Backbone interact. energy: -0.144 local terms energy: -87.633642 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -205.622161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.677090 (E_RNA) where: Base-Base interactions energy: -118.187 where: short stacking energy: -53.880 Base-Backbone interact. energy: 4.576 local terms energy: -92.066059 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -424.909618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.927255 (E_RNA) where: Base-Base interactions energy: -280.828 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.037 local terms energy: -144.062838 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -405.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040075 (E_RNA) where: Base-Base interactions energy: -271.324 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.855 local terms energy: -132.861115 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.000000 Total energy: -394.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.758070 (E_RNA) where: Base-Base interactions energy: -258.904 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.746 local terms energy: -135.108270 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -38.185 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -372.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859856 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -107.755 Base-Backbone interact. energy: -0.181 local terms energy: -119.848738 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -26.264 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: 50 Temperature: 1.100000 Total energy: -381.942303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.942303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.987776 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.089 local terms energy: -120.852407 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -361.390088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.390088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.676877 (E_RNA) where: Base-Base interactions energy: -239.925 where: short stacking energy: -94.523 Base-Backbone interact. energy: -0.654 local terms energy: -121.097551 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -28.039 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -262.800606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.800606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.819488 (E_RNA) where: Base-Base interactions energy: -156.102 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.085 local terms energy: -106.632853 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -18.636 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -238.494328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.494328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.650677 (E_RNA) where: Base-Base interactions energy: -159.340 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.650 local terms energy: -78.660418 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -8.358 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -210.688099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.688099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.110437 (E_RNA) where: Base-Base interactions energy: -123.086 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.989 local terms energy: -87.035036 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -4.726 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -258.776880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.776880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.175488 (E_RNA) where: Base-Base interactions energy: -171.530 where: short stacking energy: -78.514 Base-Backbone interact. energy: 0.296 local terms energy: -87.941403 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -435.315711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.315711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.404163 (E_RNA) where: Base-Base interactions energy: -283.458 where: short stacking energy: -119.090 Base-Backbone interact. energy: -0.022 local terms energy: -151.924541 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.676 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: 51 Temperature: 0.950000 Total energy: -407.694769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.694769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887079 (E_RNA) where: Base-Base interactions energy: -276.669 where: short stacking energy: -118.671 Base-Backbone interact. energy: 0.012 local terms energy: -131.229193 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -390.698803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.698803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.780175 (E_RNA) where: Base-Base interactions energy: -261.859 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.233 local terms energy: -128.688117 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -34.387 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: 51 Temperature: 1.050000 Total energy: -397.509911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.509911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.549500 (E_RNA) where: Base-Base interactions energy: -278.190 where: short stacking energy: -110.248 Base-Backbone interact. energy: 0.119 local terms energy: -119.478736 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -391.235468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251283 (E_RNA) where: Base-Base interactions energy: -253.459 where: short stacking energy: -103.198 Base-Backbone interact. energy: -1.086 local terms energy: -136.706425 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -32.415 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -303.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.222835 (E_RNA) where: Base-Base interactions energy: -200.204 where: short stacking energy: -81.610 Base-Backbone interact. energy: -2.695 local terms energy: -101.324574 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -331.608954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.608954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.875772 (E_RNA) where: Base-Base interactions energy: -220.476 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.106 local terms energy: -111.293830 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -25.818 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -266.640493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.640493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.715121 (E_RNA) where: Base-Base interactions energy: -176.972 where: short stacking energy: -66.770 Base-Backbone interact. energy: 0.500 local terms energy: -90.242992 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -10.912 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -218.698140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080006 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -68.537 Base-Backbone interact. energy: 0.365 local terms energy: -83.067662 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -247.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.142646 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.645 local terms energy: -96.416846 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -14.720 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: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -417.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.448764 (E_RNA) where: Base-Base interactions energy: -281.042 where: short stacking energy: -123.998 Base-Backbone interact. energy: -0.676 local terms energy: -135.731055 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -419.651415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.785491 (E_RNA) where: Base-Base interactions energy: -278.509 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.217 local terms energy: -141.059536 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.560 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -391.315085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.315085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.315085 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.069 local terms energy: -127.234273 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -388.898505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.057285 (E_RNA) where: Base-Base interactions energy: -269.534 where: short stacking energy: -106.705 Base-Backbone interact. energy: 0.453 local terms energy: -119.976978 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -31.244 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -365.990287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.990287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.995948 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -110.028 Base-Backbone interact. energy: -1.496 local terms energy: -120.089323 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -271.103290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.103290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.274301 (E_RNA) where: Base-Base interactions energy: -161.850 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.069 local terms energy: -109.355792 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -16.089 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -295.475429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.475429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.534973 (E_RNA) where: Base-Base interactions energy: -193.713 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.306 local terms energy: -101.515776 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -302.779034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.779034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845917 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -63.433 Base-Backbone interact. energy: -1.234 local terms energy: -114.170203 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -21.436 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -247.664951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.664951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.379456 (E_RNA) where: Base-Base interactions energy: -149.710 where: short stacking energy: -58.962 Base-Backbone interact. energy: 1.398 local terms energy: -100.067364 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -17.816 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -216.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.312258 (E_RNA) where: Base-Base interactions energy: -118.788 where: short stacking energy: -54.622 Base-Backbone interact. energy: 1.140 local terms energy: -99.664701 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -415.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.692715 (E_RNA) where: Base-Base interactions energy: -278.994 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.163 local terms energy: -136.535634 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -32.795 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: 53 Temperature: 0.950000 Total energy: -424.496294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.496294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.671844 (E_RNA) where: Base-Base interactions energy: -280.660 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.680 local terms energy: -143.331838 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -43.456 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: 53 Temperature: 1.000000 Total energy: -390.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.109654 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.005 local terms energy: -135.342206 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -37.614 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -395.361035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.361035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.523482 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -100.359 Base-Backbone interact. energy: 0.133 local terms energy: -133.514757 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -31.560 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -374.578326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.614661 (E_RNA) where: Base-Base interactions energy: -247.293 where: short stacking energy: -112.200 Base-Backbone interact. energy: -1.364 local terms energy: -125.957899 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -34.537 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -285.532149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.532149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.561857 (E_RNA) where: Base-Base interactions energy: -182.708 where: short stacking energy: -72.670 Base-Backbone interact. energy: -1.264 local terms energy: -101.589106 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -263.430649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.430649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.545451 (E_RNA) where: Base-Base interactions energy: -168.862 where: short stacking energy: -64.022 Base-Backbone interact. energy: -1.644 local terms energy: -93.039878 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -313.751798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.751798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.781728 (E_RNA) where: Base-Base interactions energy: -203.458 where: short stacking energy: -76.116 Base-Backbone interact. energy: -1.067 local terms energy: -109.256796 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -24.344 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -250.481703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.481703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.594135 (E_RNA) where: Base-Base interactions energy: -147.877 where: short stacking energy: -62.351 Base-Backbone interact. energy: 0.505 local terms energy: -103.221899 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -11.901 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -190.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.652505 (E_RNA) where: Base-Base interactions energy: -104.251 where: short stacking energy: -55.382 Base-Backbone interact. energy: -1.721 local terms energy: -87.680853 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 3.354 (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: 54 Temperature: 0.900000 Total energy: -423.334521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.334521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.429027 (E_RNA) where: Base-Base interactions energy: -292.392 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.244 local terms energy: -130.793314 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.026 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -428.377676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.377676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.865672 (E_RNA) where: Base-Base interactions energy: -289.924 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.623 local terms energy: -138.318691 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -398.892562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.892562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.020701 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.127 local terms energy: -138.956107 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -35.104 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: 54 Temperature: 1.050000 Total energy: -399.893284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.893284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.001002 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.444 local terms energy: -125.980218 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -31.165 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -286.706624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.706624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.706624 (E_RNA) where: Base-Base interactions energy: -175.256 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.010 local terms energy: -111.441019 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -360.220696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.443470 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.111 local terms energy: -118.300028 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -350.681789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.763725 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -98.528 Base-Backbone interact. energy: 1.029 local terms energy: -119.790094 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -30.792 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -249.795854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.795854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.967902 (E_RNA) where: Base-Base interactions energy: -153.584 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.164 local terms energy: -96.220853 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -14.614 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -247.767865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.767865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.767865 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.131 local terms energy: -93.503965 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -194.151777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.151777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258598 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -41.430 Base-Backbone interact. energy: -0.877 local terms energy: -86.768163 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -4.194 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -420.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.902703 (E_RNA) where: Base-Base interactions energy: -278.936 where: short stacking energy: -123.269 Base-Backbone interact. energy: 0.107 local terms energy: -142.073934 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -427.656980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.656980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.684510 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.038 local terms energy: -139.706111 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -400.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.917078 (E_RNA) where: Base-Base interactions energy: -275.284 where: short stacking energy: -114.072 Base-Backbone interact. energy: -0.046 local terms energy: -125.586704 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -394.564440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.693661 (E_RNA) where: Base-Base interactions energy: -270.405 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.619 local terms energy: -123.669555 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -33.046 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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -311.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182218 (E_RNA) where: Base-Base interactions energy: -196.625 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.038 local terms energy: -114.519669 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -341.405183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.405183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492420 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.156 local terms energy: -118.578070 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -25.878 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -341.989719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.989719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.998592 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.881 local terms energy: -121.395693 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -30.971 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: 55 Temperature: 1.250000 Total energy: -249.213422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.213422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569753 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.234 local terms energy: -94.997605 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -4.805 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -216.457448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.457448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.732005 (E_RNA) where: Base-Base interactions energy: -123.590 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.554 local terms energy: -92.587692 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -2.492 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -199.880857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.880857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.264639 (E_RNA) where: Base-Base interactions energy: -113.532 where: short stacking energy: -43.972 Base-Backbone interact. energy: 0.381 local terms energy: -87.113288 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -0.825 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -424.482744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.482744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526237 (E_RNA) where: Base-Base interactions energy: -283.808 where: short stacking energy: -123.997 Base-Backbone interact. energy: 0.194 local terms energy: -140.912085 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.528 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -434.492480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.492480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.531848 (E_RNA) where: Base-Base interactions energy: -286.322 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.538 local terms energy: -147.671762 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -407.711406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.711406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.718360 (E_RNA) where: Base-Base interactions energy: -268.437 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.254 local terms energy: -139.027512 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -40.590 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -372.904427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.904427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020530 (E_RNA) where: Base-Base interactions energy: -253.547 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.400 local terms energy: -119.073261 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.375 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -344.529827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.529827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.615198 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -88.053 Base-Backbone interact. energy: 0.875 local terms energy: -125.045442 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -27.307 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -300.065709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.065709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.846827 (E_RNA) where: Base-Base interactions energy: -186.046 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.685 local terms energy: -114.116729 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -15.153 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -318.825705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.825705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.982566 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -88.386 Base-Backbone interact. energy: -0.791 local terms energy: -118.239800 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -249.826457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.075345 (E_RNA) where: Base-Base interactions energy: -147.499 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.773 local terms energy: -101.802669 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -8.026 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -209.653734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.653734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.670360 (E_RNA) where: Base-Base interactions energy: -116.979 where: short stacking energy: -51.107 Base-Backbone interact. energy: -0.326 local terms energy: -92.365031 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -8.829 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -205.976250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.976250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.013370 (E_RNA) where: Base-Base interactions energy: -118.027 where: short stacking energy: -50.111 Base-Backbone interact. energy: 0.418 local terms energy: -88.404816 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -5.617 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -420.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.044148 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.077 local terms energy: -146.302450 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -412.630662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.678117 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.008 local terms energy: -133.209080 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -403.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.212876 (E_RNA) where: Base-Base interactions energy: -261.820 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.172 local terms energy: -141.220516 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -395.679063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.935146 (E_RNA) where: Base-Base interactions energy: -266.946 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.527 local terms energy: -128.461675 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -34.482 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -376.231760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.231760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.231760 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -110.770 Base-Backbone interact. energy: -1.174 local terms energy: -119.643509 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -323.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535065 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.360 local terms energy: -120.237190 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -23.245 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -309.677605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.677605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.780620 (E_RNA) where: Base-Base interactions energy: -188.961 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.472 local terms energy: -120.347253 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -258.811261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.811261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868749 (E_RNA) where: Base-Base interactions energy: -155.748 where: short stacking energy: -55.696 Base-Backbone interact. energy: -0.625 local terms energy: -102.496176 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -14.702 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -205.683870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.683870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.253517 (E_RNA) where: Base-Base interactions energy: -115.234 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.243 local terms energy: -90.777084 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -8.327 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -209.968188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.968188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.434636 (E_RNA) where: Base-Base interactions energy: -119.849 where: short stacking energy: -48.693 Base-Backbone interact. energy: -1.317 local terms energy: -89.269225 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -425.642387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.642387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.650195 (E_RNA) where: Base-Base interactions energy: -282.853 where: short stacking energy: -115.380 Base-Backbone interact. energy: -1.076 local terms energy: -141.721303 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -405.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.740104 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.778 local terms energy: -143.378746 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.175 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -392.825833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.825833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.825833 (E_RNA) where: Base-Base interactions energy: -253.577 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.010 local terms energy: -139.238752 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.050000 Total energy: -382.037678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.064245 (E_RNA) where: Base-Base interactions energy: -257.380 where: short stacking energy: -100.286 Base-Backbone interact. energy: -1.732 local terms energy: -122.952040 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -30.010 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -389.417688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.522920 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -113.011 Base-Backbone interact. energy: 0.185 local terms energy: -134.924275 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -303.378652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.378652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.482455 (E_RNA) where: Base-Base interactions energy: -189.214 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.097 local terms energy: -114.171010 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.236 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: 58 Temperature: 1.200000 Total energy: -253.238755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.238755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.453709 (E_RNA) where: Base-Base interactions energy: -149.133 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.836 local terms energy: -103.485413 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -11.791 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -281.898846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.898846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.155598 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -76.669 Base-Backbone interact. energy: 2.040 local terms energy: -100.172691 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -12.230 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: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -234.970738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.077413 (E_RNA) where: Base-Base interactions energy: -151.838 where: short stacking energy: -70.587 Base-Backbone interact. energy: 0.031 local terms energy: -83.269632 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -10.590 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: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -191.733149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.733149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.244757 (E_RNA) where: Base-Base interactions energy: -106.255 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.597 local terms energy: -85.393073 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -1.190 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -431.616774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.616774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.621410 (E_RNA) where: Base-Base interactions energy: -287.022 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.318 local terms energy: -144.281409 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -38.714 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: 59 Temperature: 0.950000 Total energy: -429.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.043889 (E_RNA) where: Base-Base interactions energy: -294.029 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.364 local terms energy: -135.650066 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -37.976 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -388.081084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.081084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.309885 (E_RNA) where: Base-Base interactions energy: -255.421 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.637 local terms energy: -132.252210 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -37.832 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -393.859348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.859348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.253411 (E_RNA) where: Base-Base interactions energy: -276.327 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.356 local terms energy: -117.570791 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -27.228 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -383.178735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178925 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.683 local terms energy: -127.360632 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -348.932038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.932038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.095131 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -97.234 Base-Backbone interact. energy: 0.418 local terms energy: -117.581567 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -223.120644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.120644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.543529 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.326 local terms energy: -96.762134 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -8.231 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -265.898974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.898974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048395 (E_RNA) where: Base-Base interactions energy: -170.807 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.255 local terms energy: -94.985623 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -12.524 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -244.828501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.828501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.913244 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -65.925 Base-Backbone interact. energy: 1.699 local terms energy: -84.316838 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -6.600 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: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -203.302171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.302171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.498160 (E_RNA) where: Base-Base interactions energy: -111.928 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.470 local terms energy: -91.099817 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -427.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.855660 (E_RNA) where: Base-Base interactions energy: -286.707 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.139 local terms energy: -141.009971 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -37.265 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: 60 Temperature: 0.950000 Total energy: -410.049011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.049011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.096135 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -120.727 Base-Backbone interact. energy: 1.145 local terms energy: -141.020230 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -37.704 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -411.024279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.024279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.031981 (E_RNA) where: Base-Base interactions energy: -279.685 where: short stacking energy: -121.855 Base-Backbone interact. energy: -1.032 local terms energy: -130.315422 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -396.600105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.600105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644853 (E_RNA) where: Base-Base interactions energy: -254.395 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.415 local terms energy: -141.835695 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -32.823 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -376.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.621079 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -115.145 Base-Backbone interact. energy: 0.994 local terms energy: -128.462540 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -355.978923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.978923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.006420 (E_RNA) where: Base-Base interactions energy: -220.198 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.981 local terms energy: -134.827331 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -30.176 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: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -239.079258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.117036 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -60.154 Base-Backbone interact. energy: -0.649 local terms energy: -92.511837 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -218.059943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.059943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.679169 (E_RNA) where: Base-Base interactions energy: -122.704 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.229 local terms energy: -95.746727 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -5.926 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -259.393156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.393156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.475039 (E_RNA) where: Base-Base interactions energy: -155.187 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.163 local terms energy: -104.125239 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -20.204 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: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -190.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591690 (E_RNA) where: Base-Base interactions energy: -112.708 where: short stacking energy: -47.455 Base-Backbone interact. energy: 1.006 local terms energy: -80.889173 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -431.968545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.968545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.988437 (E_RNA) where: Base-Base interactions energy: -283.680 where: short stacking energy: -130.405 Base-Backbone interact. energy: -0.138 local terms energy: -148.170582 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -407.100010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.100010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.540214 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -114.544 Base-Backbone interact. energy: -1.705 local terms energy: -134.596332 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -30.153 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -402.509911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.509911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.745120 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.768 local terms energy: -133.611521 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -394.160644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.160644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247456 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -111.173 Base-Backbone interact. energy: -1.535 local terms energy: -122.752594 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.138 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -399.634482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.634482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.650297 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.266 local terms energy: -124.919216 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -335.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.265549 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.369 local terms energy: -111.980153 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -271.969826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.969826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.144187 (E_RNA) where: Base-Base interactions energy: -162.575 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.748 local terms energy: -108.821598 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -263.046136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.046136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.854051 (E_RNA) where: Base-Base interactions energy: -162.269 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.765 local terms energy: -100.820224 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -201.973625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.973625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.600129 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -59.399 Base-Backbone interact. energy: 1.643 local terms energy: -81.000533 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -191.784280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.784280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.680882 (E_RNA) where: Base-Base interactions energy: -118.349 where: short stacking energy: -33.042 Base-Backbone interact. energy: -0.400 local terms energy: -73.932127 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.897 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -424.493772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.493772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.580994 (E_RNA) where: Base-Base interactions energy: -290.619 where: short stacking energy: -111.883 Base-Backbone interact. energy: -1.257 local terms energy: -132.705615 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -32.556 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: 62 Temperature: 0.950000 Total energy: -420.179130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.179130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.183017 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.523 local terms energy: -134.449726 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -34.429 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -383.279863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.279863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.296286 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -115.712 Base-Backbone interact. energy: -0.634 local terms energy: -125.404600 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -32.647 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -404.198343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.198343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.219316 (E_RNA) where: Base-Base interactions energy: -272.591 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.049 local terms energy: -131.578700 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -398.808395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.808395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.218574 (E_RNA) where: Base-Base interactions energy: -261.466 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.120 local terms energy: -137.632736 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -330.975934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.977897 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.478 local terms energy: -128.374256 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -31.290 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -283.119421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.119421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131541 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -73.709 Base-Backbone interact. energy: 1.007 local terms energy: -103.366742 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.524 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -252.120707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.120707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.299795 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -57.695 Base-Backbone interact. energy: -0.497 local terms energy: -101.767179 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -13.665 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -198.056421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.056421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.259793 (E_RNA) where: Base-Base interactions energy: -119.491 where: short stacking energy: -48.318 Base-Backbone interact. energy: -1.212 local terms energy: -79.556803 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -194.685653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.685653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.872514 (E_RNA) where: Base-Base interactions energy: -104.694 where: short stacking energy: -42.237 Base-Backbone interact. energy: -0.121 local terms energy: -91.057030 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -415.875488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.875488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.875488 (E_RNA) where: Base-Base interactions energy: -279.409 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.356 local terms energy: -136.110718 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 0.950000 Total energy: -419.583016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.583016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.751339 (E_RNA) where: Base-Base interactions energy: -277.861 where: short stacking energy: -119.559 Base-Backbone interact. energy: 0.023 local terms energy: -141.913102 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -394.598422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.598422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602997 (E_RNA) where: Base-Base interactions energy: -259.989 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.064 local terms energy: -134.550014 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -404.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686721 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.150 local terms energy: -131.672828 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -386.108362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.108362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108362 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -109.945 Base-Backbone interact. energy: -0.138 local terms energy: -124.784806 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 1.150000 Total energy: -318.879064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.031980 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -84.854 Base-Backbone interact. energy: -1.364 local terms energy: -113.311679 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -329.427681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.427681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.427681 (E_RNA) where: Base-Base interactions energy: -215.038 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.781 local terms energy: -113.609074 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -208.673723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.673723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760632 (E_RNA) where: Base-Base interactions energy: -120.185 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.409 local terms energy: -90.166425 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -299.611281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.182425 (E_RNA) where: Base-Base interactions energy: -188.991 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.139 local terms energy: -111.053263 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -21.636 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -189.150640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.150640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.315452 (E_RNA) where: Base-Base interactions energy: -108.557 where: short stacking energy: -46.202 Base-Backbone interact. energy: 0.118 local terms energy: -80.876241 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -428.315107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.315107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.326658 (E_RNA) where: Base-Base interactions energy: -284.056 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.419 local terms energy: -143.851575 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -401.546536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.546536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.601451 (E_RNA) where: Base-Base interactions energy: -274.816 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.180 local terms energy: -126.605548 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -32.230 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: 64 Temperature: 1.000000 Total energy: -406.271346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.271346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.359306 (E_RNA) where: Base-Base interactions energy: -270.388 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.427 local terms energy: -135.544097 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -384.533340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.583105 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -114.739 Base-Backbone interact. energy: -1.271 local terms energy: -122.645110 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -34.806 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -377.757096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.878432 (E_RNA) where: Base-Base interactions energy: -237.848 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.349 local terms energy: -139.681936 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.837 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -282.110861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.110861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141494 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.812 local terms energy: -110.795819 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -355.142854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365621 (E_RNA) where: Base-Base interactions energy: -238.329 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.688 local terms energy: -116.349352 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -30.413 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -245.841197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.841197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888219 (E_RNA) where: Base-Base interactions energy: -143.349 where: short stacking energy: -66.988 Base-Backbone interact. energy: -0.283 local terms energy: -102.255954 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -224.844282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.844282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927137 (E_RNA) where: Base-Base interactions energy: -130.214 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.810 local terms energy: -93.903199 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -8.044 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -251.278461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.278461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425441 (E_RNA) where: Base-Base interactions energy: -167.086 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.771 local terms energy: -83.568033 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -418.276399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.276399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.292386 (E_RNA) where: Base-Base interactions energy: -279.766 where: short stacking energy: -121.045 Base-Backbone interact. energy: 0.847 local terms energy: -139.373112 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -41.560 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: 65 Temperature: 0.950000 Total energy: -402.093148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.093148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.466858 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.235 local terms energy: -126.562867 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -32.857 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -390.614174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.614174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660793 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.789 local terms energy: -124.732866 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.560 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -377.081288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.081288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.222550 (E_RNA) where: Base-Base interactions energy: -257.800 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.386 local terms energy: -119.036488 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -31.138 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -370.477785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.641230 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.169 local terms energy: -123.180381 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -332.121785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.121785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336543 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.162 local terms energy: -115.631107 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -311.097003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.097003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.138242 (E_RNA) where: Base-Base interactions energy: -201.565 where: short stacking energy: -88.863 Base-Backbone interact. energy: 0.526 local terms energy: -110.099982 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -229.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.173024 (E_RNA) where: Base-Base interactions energy: -145.752 where: short stacking energy: -63.762 Base-Backbone interact. energy: -0.725 local terms energy: -82.696314 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -9.802 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -247.779376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.779376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.009457 (E_RNA) where: Base-Base interactions energy: -156.090 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.673 local terms energy: -91.246578 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -7.838 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -210.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.277914 (E_RNA) where: Base-Base interactions energy: -137.181 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.810 local terms energy: -72.286246 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -420.387985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.387985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.422549 (E_RNA) where: Base-Base interactions energy: -270.943 where: short stacking energy: -113.254 Base-Backbone interact. energy: -1.509 local terms energy: -147.970721 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.772 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: 66 Temperature: 0.950000 Total energy: -426.926489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.926489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.080591 (E_RNA) where: Base-Base interactions energy: -285.916 where: short stacking energy: -112.719 Base-Backbone interact. energy: -1.926 local terms energy: -139.238068 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -392.477398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.477398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729619 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.559 local terms energy: -129.264140 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.789 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: 66 Temperature: 1.050000 Total energy: -387.676644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880973 (E_RNA) where: Base-Base interactions energy: -258.076 where: short stacking energy: -105.399 Base-Backbone interact. energy: -0.410 local terms energy: -129.395622 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -32.491 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -352.937229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.937229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.954493 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.356 local terms energy: -122.227111 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -27.342 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: 66 Temperature: 1.150000 Total energy: -339.847644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.847644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.085500 (E_RNA) where: Base-Base interactions energy: -220.352 where: short stacking energy: -96.676 Base-Backbone interact. energy: 0.599 local terms energy: -120.332690 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -296.428040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.428040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.563022 (E_RNA) where: Base-Base interactions energy: -187.273 where: short stacking energy: -76.636 Base-Backbone interact. energy: -1.049 local terms energy: -108.241673 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -15.058 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -268.512522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.512522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.995773 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.598 local terms energy: -101.845479 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -19.961 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -234.699658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.699658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.749494 (E_RNA) where: Base-Base interactions energy: -138.924 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.309 local terms energy: -95.516053 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -10.006 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -211.323374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.323374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.371706 (E_RNA) where: Base-Base interactions energy: -128.987 where: short stacking energy: -55.056 Base-Backbone interact. energy: 2.061 local terms energy: -84.445771 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -7.027 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -425.449524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.449524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452598 (E_RNA) where: Base-Base interactions energy: -286.024 where: short stacking energy: -122.226 Base-Backbone interact. energy: -1.050 local terms energy: -138.378672 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -427.085737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.102355 (E_RNA) where: Base-Base interactions energy: -299.194 where: short stacking energy: -111.141 Base-Backbone interact. energy: -1.420 local terms energy: -126.488013 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -30.636 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -409.279682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.279682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.394515 (E_RNA) where: Base-Base interactions energy: -272.259 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.137 local terms energy: -136.999103 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -392.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.087668 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -106.961 Base-Backbone interact. energy: 0.203 local terms energy: -133.708773 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -33.324 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -349.739209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.739209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.848951 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.196 local terms energy: -117.712405 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -341.830667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.830667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929146 (E_RNA) where: Base-Base interactions energy: -221.607 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.915 local terms energy: -119.406918 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -28.342 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -260.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.789213 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -71.414 Base-Backbone interact. energy: -0.570 local terms energy: -98.650422 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -265.453143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.453143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.532657 (E_RNA) where: Base-Base interactions energy: -160.292 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.644 local terms energy: -104.597085 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -16.807 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -214.538379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.538379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613899 (E_RNA) where: Base-Base interactions energy: -128.832 where: short stacking energy: -58.527 Base-Backbone interact. energy: -1.458 local terms energy: -84.323556 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -1.595 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -234.821442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.846400 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -56.499 Base-Backbone interact. energy: -0.560 local terms energy: -90.598362 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -4.218 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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -435.030362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.030362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.037548 (E_RNA) where: Base-Base interactions energy: -291.036 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.318 local terms energy: -143.683744 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -441.220789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.220789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.321980 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -125.387 Base-Backbone interact. energy: -1.329 local terms energy: -117.527113 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -404.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.636222 (E_RNA) where: Base-Base interactions energy: -275.282 where: short stacking energy: -111.760 Base-Backbone interact. energy: -0.497 local terms energy: -128.857714 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -35.713 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -393.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.713286 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -107.386 Base-Backbone interact. energy: -1.279 local terms energy: -125.059609 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -30.276 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -358.308822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.308822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.308822 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -88.068 Base-Backbone interact. energy: 1.085 local terms energy: -130.737915 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -325.271746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.271746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850078 (E_RNA) where: Base-Base interactions energy: -204.455 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.050 local terms energy: -121.344955 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -291.541529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.541529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.702766 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -79.375 Base-Backbone interact. energy: 0.070 local terms energy: -110.059932 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -22.938 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -295.439390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.439390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.753503 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -81.562 Base-Backbone interact. energy: 0.817 local terms energy: -101.839492 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -18.423 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -255.495660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.495660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.530441 (E_RNA) where: Base-Base interactions energy: -164.134 where: short stacking energy: -65.338 Base-Backbone interact. energy: 0.733 local terms energy: -92.129479 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -7.762 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -233.583115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.583115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.843067 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.983 local terms energy: -79.830825 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -436.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.818208 (E_RNA) where: Base-Base interactions energy: -292.079 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.020 local terms energy: -144.719332 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -445.254793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.396944 (E_RNA) where: Base-Base interactions energy: -305.590 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.336 local terms energy: -139.471021 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -400.306962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.306962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.306962 (E_RNA) where: Base-Base interactions energy: -272.884 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.249 local terms energy: -127.173087 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: -0.000 (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: 69 Temperature: 1.050000 Total energy: -399.706878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.706878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.733869 (E_RNA) where: Base-Base interactions energy: -264.421 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.993 local terms energy: -134.319875 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -359.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869593 (E_RNA) where: Base-Base interactions energy: -247.164 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.503 local terms energy: -112.202374 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -337.364880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.364880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399361 (E_RNA) where: Base-Base interactions energy: -221.868 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.724 local terms energy: -114.807541 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -19.457 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: 69 Temperature: 1.200000 Total energy: -264.488594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.667081 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -77.380 Base-Backbone interact. energy: 2.450 local terms energy: -103.391551 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -296.429346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.429346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.517662 (E_RNA) where: Base-Base interactions energy: -203.780 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.822 local terms energy: -91.915715 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -18.530 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -227.948162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.948162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.222175 (E_RNA) where: Base-Base interactions energy: -129.925 where: short stacking energy: -47.590 Base-Backbone interact. energy: -1.374 local terms energy: -96.923427 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -8.498 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -227.792554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.792554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.114750 (E_RNA) where: Base-Base interactions energy: -139.683 where: short stacking energy: -48.999 Base-Backbone interact. energy: 2.765 local terms energy: -91.195885 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -8.708 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -443.265337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.265337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.296931 (E_RNA) where: Base-Base interactions energy: -309.815 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.785 local terms energy: -132.696585 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -428.712431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.712431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.720456 (E_RNA) where: Base-Base interactions energy: -284.868 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.784 local terms energy: -143.069280 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -41.347 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -384.795741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.795741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.905955 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -110.061 Base-Backbone interact. energy: -1.090 local terms energy: -133.898662 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -406.503066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.503066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712559 (E_RNA) where: Base-Base interactions energy: -268.773 where: short stacking energy: -115.460 Base-Backbone interact. energy: 0.020 local terms energy: -137.959151 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -34.540 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: 70 Temperature: 1.100000 Total energy: -362.513065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.513065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.518355 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.177 local terms energy: -125.676713 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -340.010517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.010517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.176142 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -96.944 Base-Backbone interact. energy: -1.388 local terms energy: -123.559501 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -294.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.280354 (E_RNA) where: Base-Base interactions energy: -191.973 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.869 local terms energy: -101.438075 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -250.595265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.595265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.641939 (E_RNA) where: Base-Base interactions energy: -163.170 where: short stacking energy: -63.186 Base-Backbone interact. energy: 0.034 local terms energy: -87.505632 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -12.951 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -218.288608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.288608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.833856 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -55.845 Base-Backbone interact. energy: -0.600 local terms energy: -98.284949 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -181.579668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.579668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788055 (E_RNA) where: Base-Base interactions energy: -107.530 where: short stacking energy: -42.066 Base-Backbone interact. energy: 5.265 local terms energy: -79.523139 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: 4.586 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -431.306291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.306291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.439175 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.379 local terms energy: -126.729244 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -420.181498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.181498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.224999 (E_RNA) where: Base-Base interactions energy: -275.509 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.688 local terms energy: -144.027711 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.072 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -393.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222140 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -100.553 Base-Backbone interact. energy: -0.945 local terms energy: -130.755285 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -386.208551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.208551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221910 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.248 local terms energy: -134.603708 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.303 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -394.563932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.563932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.659698 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.712 local terms energy: -130.354703 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -365.543372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.581540 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.041 local terms energy: -124.642014 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -310.730215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.730215 (E_RNA) where: Base-Base interactions energy: -192.170 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.246 local terms energy: -118.314659 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: -0.000 (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: 71 Temperature: 1.250000 Total energy: -266.567497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.567497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609963 (E_RNA) where: Base-Base interactions energy: -188.561 where: short stacking energy: -68.771 Base-Backbone interact. energy: 0.011 local terms energy: -78.060740 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -208.547140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.547140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.733284 (E_RNA) where: Base-Base interactions energy: -116.322 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.136 local terms energy: -93.274653 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -195.200850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.200850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.028731 (E_RNA) where: Base-Base interactions energy: -100.506 where: short stacking energy: -54.290 Base-Backbone interact. energy: -0.383 local terms energy: -97.139756 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -426.279079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.279079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.477951 (E_RNA) where: Base-Base interactions energy: -277.114 where: short stacking energy: -123.152 Base-Backbone interact. energy: -1.701 local terms energy: -147.662552 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -433.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.065955 (E_RNA) where: Base-Base interactions energy: -303.711 where: short stacking energy: -117.224 Base-Backbone interact. energy: 0.744 local terms energy: -131.098229 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -392.620567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.620567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643699 (E_RNA) where: Base-Base interactions energy: -265.555 where: short stacking energy: -120.874 Base-Backbone interact. energy: 1.475 local terms energy: -128.563224 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -37.437 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -375.567950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.567950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.587310 (E_RNA) where: Base-Base interactions energy: -247.662 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.020 local terms energy: -127.904707 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -33.587 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -365.734494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.734494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.802566 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.419 local terms energy: -122.760822 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -27.841 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: 72 Temperature: 1.150000 Total energy: -388.932372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226559 (E_RNA) where: Base-Base interactions energy: -260.970 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.236 local terms energy: -128.020115 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -247.217669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.217669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.306899 (E_RNA) where: Base-Base interactions energy: -152.508 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.544 local terms energy: -94.254967 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -316.377655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.377655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587590 (E_RNA) where: Base-Base interactions energy: -196.214 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.679 local terms energy: -119.694642 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -22.681 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -247.946324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.946324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.979834 (E_RNA) where: Base-Base interactions energy: -164.072 where: short stacking energy: -70.803 Base-Backbone interact. energy: 3.892 local terms energy: -87.799593 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -10.356 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -162.754184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.622401 (E_RNA) where: Base-Base interactions energy: -92.554 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.240 local terms energy: -70.827597 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -405.030321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.030321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.030854 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.973 local terms energy: -136.998436 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -400.966042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.966042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.345201 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.588 local terms energy: -136.645694 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -386.395003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.395003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.669924 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.748 local terms energy: -125.934645 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -26.072 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -380.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.216355 (E_RNA) where: Base-Base interactions energy: -246.231 where: short stacking energy: -110.314 Base-Backbone interact. energy: 1.055 local terms energy: -135.040548 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -35.214 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -357.579102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.579102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.600150 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.964 local terms energy: -129.339272 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -28.185 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -382.069779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.069779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.215320 (E_RNA) where: Base-Base interactions energy: -249.407 where: short stacking energy: -110.580 Base-Backbone interact. energy: -1.110 local terms energy: -131.698445 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -292.316525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.316525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.586807 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.591 local terms energy: -85.155590 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -17.094 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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -277.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788495 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -89.048 Base-Backbone interact. energy: 0.880 local terms energy: -78.646526 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -220.040040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.040040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158724 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -60.460 Base-Backbone interact. energy: 0.134 local terms energy: -98.270048 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -14.108 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -214.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.817770 (E_RNA) where: Base-Base interactions energy: -128.876 where: short stacking energy: -52.412 Base-Backbone interact. energy: -1.372 local terms energy: -84.569524 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -4.149 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -427.992093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.992093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.992093 (E_RNA) where: Base-Base interactions energy: -298.429 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.124 local terms energy: -129.439422 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 0.950000 Total energy: -396.443286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.755835 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.347 local terms energy: -130.893178 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -31.958 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -379.026842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.026842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.053754 (E_RNA) where: Base-Base interactions energy: -251.498 where: short stacking energy: -96.028 Base-Backbone interact. energy: -1.390 local terms energy: -126.165763 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -25.429 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -378.578768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.807199 (E_RNA) where: Base-Base interactions energy: -248.042 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.250 local terms energy: -130.514563 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -27.065 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -366.318797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.318797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.555233 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -95.857 Base-Backbone interact. energy: -1.041 local terms energy: -122.438206 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -364.580839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.580839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.652862 (E_RNA) where: Base-Base interactions energy: -232.456 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.466 local terms energy: -131.731335 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -280.553543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.554002 (E_RNA) where: Base-Base interactions energy: -184.414 where: short stacking energy: -67.340 Base-Backbone interact. energy: -0.586 local terms energy: -95.553237 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -236.898024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.898024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.041239 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -66.960 Base-Backbone interact. energy: -1.114 local terms energy: -94.104866 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -16.060 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -265.112634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.265815 (E_RNA) where: Base-Base interactions energy: -168.615 where: short stacking energy: -68.417 Base-Backbone interact. energy: -0.148 local terms energy: -96.503485 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -14.161 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -164.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.862857 (E_RNA) where: Base-Base interactions energy: -72.703 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.549 local terms energy: -92.611224 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -422.317871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.317871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.366995 (E_RNA) where: Base-Base interactions energy: -278.499 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.020 local terms energy: -143.847567 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.598 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: 75 Temperature: 0.950000 Total energy: -412.428471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.568996 (E_RNA) where: Base-Base interactions energy: -281.305 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.185 local terms energy: -131.079563 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -36.181 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -400.607404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.607404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.649812 (E_RNA) where: Base-Base interactions energy: -270.938 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.339 local terms energy: -129.372274 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -29.594 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -370.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.116942 (E_RNA) where: Base-Base interactions energy: -240.943 where: short stacking energy: -115.643 Base-Backbone interact. energy: -0.595 local terms energy: -129.579206 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -33.360 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -342.442954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.442954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.550010 (E_RNA) where: Base-Base interactions energy: -235.461 where: short stacking energy: -99.973 Base-Backbone interact. energy: 0.984 local terms energy: -108.072856 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -338.096140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.096140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202935 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.563 local terms energy: -104.940378 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -21.304 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -300.236276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.236276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.603576 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.945 local terms energy: -107.930770 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -18.978 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -259.508785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.508785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536116 (E_RNA) where: Base-Base interactions energy: -166.924 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.191 local terms energy: -92.421207 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -13.067 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -254.491724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.491724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.795339 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -60.316 Base-Backbone interact. energy: -1.813 local terms energy: -95.165741 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -10.995 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -168.125184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.125184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.753988 (E_RNA) where: Base-Base interactions energy: -102.978 where: short stacking energy: -45.921 Base-Backbone interact. energy: 0.737 local terms energy: -70.513390 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 4.629 (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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -416.229739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.229739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.254208 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.087 local terms energy: -137.146819 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -34.999 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: 76 Temperature: 0.950000 Total energy: -416.711424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.711424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.821372 (E_RNA) where: Base-Base interactions energy: -279.256 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.924 local terms energy: -136.641737 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -391.300524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.676909 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.562 local terms energy: -124.499020 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -389.700458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.700458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.816209 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.702 local terms energy: -126.027868 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -373.023600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.023600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.074495 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.198 local terms energy: -122.350780 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -348.379999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.379999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.418990 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.454 local terms energy: -120.224803 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -27.875 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: 76 Temperature: 1.200000 Total energy: -331.505622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.505622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564279 (E_RNA) where: Base-Base interactions energy: -212.849 where: short stacking energy: -87.238 Base-Backbone interact. energy: -1.630 local terms energy: -117.085202 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -282.220423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.220423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.484273 (E_RNA) where: Base-Base interactions energy: -181.947 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.549 local terms energy: -99.987501 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -18.495 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -217.882878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.944505 (E_RNA) where: Base-Base interactions energy: -124.019 where: short stacking energy: -45.776 Base-Backbone interact. energy: -1.172 local terms energy: -92.753603 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -5.214 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -171.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.627171 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.348 local terms energy: -74.830362 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -416.947502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.947502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.029124 (E_RNA) where: Base-Base interactions energy: -284.180 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.539 local terms energy: -132.309834 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -402.534518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.534518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.621362 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.133 local terms energy: -137.517320 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -389.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.892529 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -106.709 Base-Backbone interact. energy: -1.128 local terms energy: -117.549927 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.684 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -403.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.245278 (E_RNA) where: Base-Base interactions energy: -266.650 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.232 local terms energy: -136.363179 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -384.137854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137854 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -103.622 Base-Backbone interact. energy: -1.008 local terms energy: -131.097457 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: -0.000 (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: 77 Temperature: 1.150000 Total energy: -339.824208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.824208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.048760 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.234 local terms energy: -109.494712 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -314.628780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.628780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.765014 (E_RNA) where: Base-Base interactions energy: -192.633 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.142 local terms energy: -121.989329 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -14.540 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -228.961709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.961709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.249162 (E_RNA) where: Base-Base interactions energy: -125.960 where: short stacking energy: -55.986 Base-Backbone interact. energy: -0.387 local terms energy: -102.901921 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -9.728 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -248.846513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.846513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.010877 (E_RNA) where: Base-Base interactions energy: -155.136 where: short stacking energy: -64.116 Base-Backbone interact. energy: -1.160 local terms energy: -92.714917 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -12.628 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -186.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.611233 (E_RNA) where: Base-Base interactions energy: -106.638 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.441 local terms energy: -81.532531 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 0.923 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -424.162553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.162553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.446206 (E_RNA) where: Base-Base interactions energy: -282.343 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.283 local terms energy: -141.819478 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -41.793 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -416.810575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.810575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.916765 (E_RNA) where: Base-Base interactions energy: -271.823 where: short stacking energy: -119.148 Base-Backbone interact. energy: 0.135 local terms energy: -145.229287 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -410.487609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.487609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.592265 (E_RNA) where: Base-Base interactions energy: -281.265 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.350 local terms energy: -128.976859 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -416.437580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.437580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.505530 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.031 local terms energy: -136.001942 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -361.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.848790 (E_RNA) where: Base-Base interactions energy: -237.935 where: short stacking energy: -91.400 Base-Backbone interact. energy: 0.170 local terms energy: -124.083462 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -366.554070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593826 (E_RNA) where: Base-Base interactions energy: -246.915 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.064 local terms energy: -119.614074 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -308.669658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.776669 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.909 local terms energy: -100.488479 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -289.733100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.733100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.885203 (E_RNA) where: Base-Base interactions energy: -181.865 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.812 local terms energy: -107.207329 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -22.244 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -197.391948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.391948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.058135 (E_RNA) where: Base-Base interactions energy: -117.016 where: short stacking energy: -50.103 Base-Backbone interact. energy: 0.264 local terms energy: -81.306014 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -226.278922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.278922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.675606 (E_RNA) where: Base-Base interactions energy: -140.360 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.201 local terms energy: -86.114807 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -419.722625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.722625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.754326 (E_RNA) where: Base-Base interactions energy: -283.033 where: short stacking energy: -114.551 Base-Backbone interact. energy: 0.061 local terms energy: -136.782110 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -33.202 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: 79 Temperature: 0.950000 Total energy: -424.102234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.102234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154289 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.157 local terms energy: -138.974198 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -34.410 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -418.310579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.310579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.357891 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.085 local terms energy: -149.383145 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -388.265840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335151 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -109.962 Base-Backbone interact. energy: -1.804 local terms energy: -126.520304 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -31.601 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: 79 Temperature: 1.100000 Total energy: -357.689241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.689241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.854466 (E_RNA) where: Base-Base interactions energy: -246.915 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.631 local terms energy: -110.308208 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -26.519 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -351.985662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.985662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.985662 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -99.490 Base-Backbone interact. energy: 1.009 local terms energy: -116.817670 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -342.054937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259238 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.127 local terms energy: -116.431709 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -31.331 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -217.904715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956146 (E_RNA) where: Base-Base interactions energy: -123.066 where: short stacking energy: -56.615 Base-Backbone interact. energy: -1.788 local terms energy: -93.102272 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -12.541 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -233.038672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.433153 (E_RNA) where: Base-Base interactions energy: -156.945 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.399 local terms energy: -76.089242 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -7.637 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -205.225134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.225134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.273460 (E_RNA) where: Base-Base interactions energy: -119.360 where: short stacking energy: -37.953 Base-Backbone interact. energy: -0.417 local terms energy: -85.496369 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -414.899568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.899568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.972568 (E_RNA) where: Base-Base interactions energy: -275.286 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.293 local terms energy: -139.393662 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.773 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -405.317766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.317766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.529292 (E_RNA) where: Base-Base interactions energy: -265.781 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.249 local terms energy: -139.499645 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -413.252952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.252952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.466678 (E_RNA) where: Base-Base interactions energy: -279.867 where: short stacking energy: -107.876 Base-Backbone interact. energy: -0.501 local terms energy: -133.099413 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -33.862 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -410.727442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.209290 (E_RNA) where: Base-Base interactions energy: -268.763 where: short stacking energy: -114.146 Base-Backbone interact. energy: 0.417 local terms energy: -142.863606 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -392.097114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.321479 (E_RNA) where: Base-Base interactions energy: -271.898 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.042 local terms energy: -120.381285 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -351.653412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.653412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.659046 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.351 local terms energy: -121.460062 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -332.349678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.349678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.385779 (E_RNA) where: Base-Base interactions energy: -216.015 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.917 local terms energy: -115.454320 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -215.943822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.943822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.011522 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -53.767 Base-Backbone interact. energy: -0.258 local terms energy: -88.434131 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -9.671 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -256.573788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.770141 (E_RNA) where: Base-Base interactions energy: -169.256 where: short stacking energy: -64.915 Base-Backbone interact. energy: -1.078 local terms energy: -86.435743 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -10.368 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -217.330836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.330836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.701760 (E_RNA) where: Base-Base interactions energy: -120.878 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.402 local terms energy: -96.421335 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -6.064 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -413.388294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.388294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.666712 (E_RNA) where: Base-Base interactions energy: -283.266 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.344 local terms energy: -130.056988 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -426.946390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.946390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.204321 (E_RNA) where: Base-Base interactions energy: -284.225 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.661 local terms energy: -142.317443 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -394.779914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.779914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.825849 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -115.008 Base-Backbone interact. energy: -1.745 local terms energy: -130.208917 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -37.212 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -412.274310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.274310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.653560 (E_RNA) where: Base-Base interactions energy: -272.790 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.382 local terms energy: -139.481485 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -392.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.040084 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -113.363 Base-Backbone interact. energy: 0.060 local terms energy: -130.409520 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -341.021029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.021029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.021029 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.358 local terms energy: -108.312013 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -29.653 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -313.435453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.435453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.842883 (E_RNA) where: Base-Base interactions energy: -206.744 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.282 local terms energy: -106.816722 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -237.048289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.048289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.059391 (E_RNA) where: Base-Base interactions energy: -156.772 where: short stacking energy: -75.045 Base-Backbone interact. energy: -0.363 local terms energy: -79.924278 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -13.001 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -221.671726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.671726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.783598 (E_RNA) where: Base-Base interactions energy: -129.785 where: short stacking energy: -61.116 Base-Backbone interact. energy: -0.887 local terms energy: -91.112539 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -12.462 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -239.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.486962 (E_RNA) where: Base-Base interactions energy: -140.718 where: short stacking energy: -55.384 Base-Backbone interact. energy: -0.594 local terms energy: -98.175146 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -412.077996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.077996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.109256 (E_RNA) where: Base-Base interactions energy: -277.347 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.342 local terms energy: -134.420593 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.335 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: 82 Temperature: 0.950000 Total energy: -428.338566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.338566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.568577 (E_RNA) where: Base-Base interactions energy: -278.425 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.441 local terms energy: -149.702139 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -42.380 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -404.123316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.123316 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.308 local terms energy: -130.867986 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.050000 Total energy: -384.340301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.340301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.340301 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.195 local terms energy: -134.525057 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -372.294285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.294285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.440638 (E_RNA) where: Base-Base interactions energy: -238.753 where: short stacking energy: -120.139 Base-Backbone interact. energy: -1.011 local terms energy: -132.675978 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.188 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: 82 Temperature: 1.150000 Total energy: -385.840208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.840208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.018580 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.076 local terms energy: -129.072733 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -309.708088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.708088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.779339 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.582 local terms energy: -102.040936 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -241.419332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.419332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.448119 (E_RNA) where: Base-Base interactions energy: -150.319 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.612 local terms energy: -90.517725 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -8.806 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -236.082562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.138293 (E_RNA) where: Base-Base interactions energy: -133.688 where: short stacking energy: -55.225 Base-Backbone interact. energy: -0.086 local terms energy: -102.364681 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -11.486 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -217.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.508926 (E_RNA) where: Base-Base interactions energy: -121.475 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.366 local terms energy: -95.667809 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -406.890945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.890945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.945487 (E_RNA) where: Base-Base interactions energy: -271.278 where: short stacking energy: -120.439 Base-Backbone interact. energy: -0.364 local terms energy: -135.304040 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -30.286 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: 83 Temperature: 0.950000 Total energy: -427.683260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.683260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.809711 (E_RNA) where: Base-Base interactions energy: -280.176 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.489 local terms energy: -147.144749 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -409.388845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.388845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.424213 (E_RNA) where: Base-Base interactions energy: -280.555 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.491 local terms energy: -128.378373 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -39.806 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -378.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.302261 (E_RNA) where: Base-Base interactions energy: -255.561 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.088 local terms energy: -122.653525 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.275 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: 83 Temperature: 1.100000 Total energy: -349.448771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.448771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.595368 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.346 local terms energy: -113.460921 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -25.742 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -369.596087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.596087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.766769 (E_RNA) where: Base-Base interactions energy: -269.231 where: short stacking energy: -96.277 Base-Backbone interact. energy: -1.870 local terms energy: -98.665272 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -8.754 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -26.372 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -274.810986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.972457 (E_RNA) where: Base-Base interactions energy: -172.090 where: short stacking energy: -59.115 Base-Backbone interact. energy: -0.296 local terms energy: -102.586541 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -17.120 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -242.753306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.753306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.753306 (E_RNA) where: Base-Base interactions energy: -138.348 where: short stacking energy: -62.436 Base-Backbone interact. energy: 0.657 local terms energy: -105.061949 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -219.417119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.417119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438881 (E_RNA) where: Base-Base interactions energy: -149.322 where: short stacking energy: -58.384 Base-Backbone interact. energy: 0.116 local terms energy: -70.232601 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -0.921 tors. eta vs tors. theta energy: -10.970 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -216.393449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.393449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623008 (E_RNA) where: Base-Base interactions energy: -124.820 where: short stacking energy: -47.047 Base-Backbone interact. energy: 1.414 local terms energy: -93.217098 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -441.759680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.759680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.026435 (E_RNA) where: Base-Base interactions energy: -301.745 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.472 local terms energy: -139.809469 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.177 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -403.095564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.150379 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -115.072 Base-Backbone interact. energy: 0.945 local terms energy: -138.821393 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -31.574 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: 84 Temperature: 1.000000 Total energy: -407.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.659323 (E_RNA) where: Base-Base interactions energy: -273.877 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.238 local terms energy: -133.544160 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -372.966295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.966295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.148889 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.240 local terms energy: -118.482679 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -28.695 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -354.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.087105 (E_RNA) where: Base-Base interactions energy: -226.577 where: short stacking energy: -98.888 Base-Backbone interact. energy: 0.018 local terms energy: -128.527793 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -351.776215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.776215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987848 (E_RNA) where: Base-Base interactions energy: -224.146 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.641 local terms energy: -127.200484 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -26.623 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -248.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.422775 (E_RNA) where: Base-Base interactions energy: -155.565 where: short stacking energy: -77.086 Base-Backbone interact. energy: 0.245 local terms energy: -93.102622 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -13.197 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -289.830690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.830690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.154268 (E_RNA) where: Base-Base interactions energy: -181.073 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.319 local terms energy: -108.762589 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -20.604 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -241.454621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.454621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.690950 (E_RNA) where: Base-Base interactions energy: -142.196 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.623 local terms energy: -98.872607 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -14.912 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -206.861283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.861283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.426511 (E_RNA) where: Base-Base interactions energy: -124.728 where: short stacking energy: -56.396 Base-Backbone interact. energy: -1.429 local terms energy: -81.270031 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -427.599206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.599206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.987619 (E_RNA) where: Base-Base interactions energy: -282.902 where: short stacking energy: -121.817 Base-Backbone interact. energy: -1.639 local terms energy: -143.446068 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -38.105 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -441.843669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.843669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.843669 (E_RNA) where: Base-Base interactions energy: -295.412 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.759 local terms energy: -145.672358 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.000000 Total energy: -388.314031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.359822 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -109.882 Base-Backbone interact. energy: -1.112 local terms energy: -125.207169 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -371.774143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.774143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.774143 (E_RNA) where: Base-Base interactions energy: -239.995 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.198 local terms energy: -131.581024 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -31.878 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -360.897124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.897124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.046446 (E_RNA) where: Base-Base interactions energy: -238.631 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.080 local terms energy: -122.335810 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -346.222930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.222930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679511 (E_RNA) where: Base-Base interactions energy: -226.535 where: short stacking energy: -92.491 Base-Backbone interact. energy: 2.638 local terms energy: -122.782968 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -273.677493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.677493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.719735 (E_RNA) where: Base-Base interactions energy: -165.092 where: short stacking energy: -76.716 Base-Backbone interact. energy: -1.501 local terms energy: -107.127280 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -18.992 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -265.562870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.562870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.646398 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.337 local terms energy: -81.082389 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -12.275 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -215.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.380130 (E_RNA) where: Base-Base interactions energy: -125.773 where: short stacking energy: -73.100 Base-Backbone interact. energy: 1.060 local terms energy: -91.666819 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -251.503941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.503941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.551113 (E_RNA) where: Base-Base interactions energy: -157.915 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.241 local terms energy: -93.395693 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -425.650456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.650456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838712 (E_RNA) where: Base-Base interactions energy: -286.812 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.197 local terms energy: -138.830071 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -38.194 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -421.806194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.806194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.937091 (E_RNA) where: Base-Base interactions energy: -282.284 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.833 local terms energy: -138.819551 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -44.198 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -384.533647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892438 (E_RNA) where: Base-Base interactions energy: -255.613 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.329 local terms energy: -128.950680 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -381.017264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154642 (E_RNA) where: Base-Base interactions energy: -253.312 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.424 local terms energy: -127.418153 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -356.144465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.144465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.209646 (E_RNA) where: Base-Base interactions energy: -235.939 where: short stacking energy: -90.465 Base-Backbone interact. energy: -1.002 local terms energy: -119.268305 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -350.089926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.089926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.341573 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -89.400 Base-Backbone interact. energy: -0.444 local terms energy: -106.279166 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -274.753732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.753732 (E_RNA) where: Base-Base interactions energy: -194.540 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.520 local terms energy: -79.693715 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -256.406150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.406150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443081 (E_RNA) where: Base-Base interactions energy: -146.058 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.144 local terms energy: -110.240471 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -18.453 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -239.783524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.783524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.923092 (E_RNA) where: Base-Base interactions energy: -147.206 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.131 local terms energy: -92.586663 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -13.016 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -216.386037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.386037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.414331 (E_RNA) where: Base-Base interactions energy: -125.185 where: short stacking energy: -58.335 Base-Backbone interact. energy: -1.121 local terms energy: -90.108520 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -424.886263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.886263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.347112 (E_RNA) where: Base-Base interactions energy: -290.543 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.257 local terms energy: -134.546839 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.734 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -396.056917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.056917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138914 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -102.298 Base-Backbone interact. energy: -0.762 local terms energy: -125.666242 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -406.490570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.684587 (E_RNA) where: Base-Base interactions energy: -277.753 where: short stacking energy: -104.710 Base-Backbone interact. energy: 0.361 local terms energy: -129.292670 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -375.943599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.047010 (E_RNA) where: Base-Base interactions energy: -250.073 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.140 local terms energy: -125.833798 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -366.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.727544 (E_RNA) where: Base-Base interactions energy: -246.220 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.234 local terms energy: -120.273806 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -361.823881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.830793 (E_RNA) where: Base-Base interactions energy: -234.013 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.328 local terms energy: -127.489713 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -34.493 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -272.661912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054339 (E_RNA) where: Base-Base interactions energy: -169.423 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.505 local terms energy: -103.126987 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -275.138962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.138962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.208909 (E_RNA) where: Base-Base interactions energy: -173.118 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.387 local terms energy: -101.704291 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -2.841 tors. eta vs tors. theta energy: -15.371 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -239.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.966818 (E_RNA) where: Base-Base interactions energy: -158.764 where: short stacking energy: -66.195 Base-Backbone interact. energy: 4.171 local terms energy: -85.373624 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -8.926 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -207.262882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.262882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.340043 (E_RNA) where: Base-Base interactions energy: -137.900 where: short stacking energy: -57.205 Base-Backbone interact. energy: 1.385 local terms energy: -70.825056 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -416.702949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.702949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.081736 (E_RNA) where: Base-Base interactions energy: -272.510 where: short stacking energy: -120.656 Base-Backbone interact. energy: 0.183 local terms energy: -144.754806 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -40.072 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -420.436040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.436040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.530251 (E_RNA) where: Base-Base interactions energy: -280.416 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.296 local terms energy: -139.818712 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -42.955 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -394.386428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.405066 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -110.121 Base-Backbone interact. energy: 2.380 local terms energy: -141.640704 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -35.422 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -405.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.350114 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.415 local terms energy: -131.253961 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -335.041087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.041087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.276397 (E_RNA) where: Base-Base interactions energy: -211.431 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.209 local terms energy: -123.636505 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -27.312 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -373.116452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.116452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120460 (E_RNA) where: Base-Base interactions energy: -246.496 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.381 local terms energy: -126.243357 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -305.334447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.343824 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -83.378 Base-Backbone interact. energy: 0.105 local terms energy: -107.517661 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -19.719 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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -253.621694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.672863 (E_RNA) where: Base-Base interactions energy: -159.757 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.233 local terms energy: -93.682834 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -9.129 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -238.336250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.336250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.003494 (E_RNA) where: Base-Base interactions energy: -143.393 where: short stacking energy: -58.978 Base-Backbone interact. energy: 0.653 local terms energy: -96.263723 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -210.079305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718985 (E_RNA) where: Base-Base interactions energy: -114.789 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.949 local terms energy: -94.980806 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -15.560 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -432.732103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.732103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.021544 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.397 local terms energy: -139.735849 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -416.951673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.951673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.079763 (E_RNA) where: Base-Base interactions energy: -282.301 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.402 local terms energy: -134.376909 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -379.386373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.386373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.475054 (E_RNA) where: Base-Base interactions energy: -265.882 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.948 local terms energy: -112.644529 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -25.976 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -404.585715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.585715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.615563 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -123.604 Base-Backbone interact. energy: -0.121 local terms energy: -128.399880 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -379.179638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.179638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.179638 (E_RNA) where: Base-Base interactions energy: -249.446 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.207 local terms energy: -129.526495 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -331.419923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.419923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.518073 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.333 local terms energy: -102.463375 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -345.881631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.644337 (E_RNA) where: Base-Base interactions energy: -221.742 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.652 local terms energy: -124.250415 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -279.737707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.737707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.890667 (E_RNA) where: Base-Base interactions energy: -186.388 where: short stacking energy: -73.311 Base-Backbone interact. energy: -1.000 local terms energy: -92.501912 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -16.895 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -240.869249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.869249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.046352 (E_RNA) where: Base-Base interactions energy: -147.753 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.825 local terms energy: -92.468407 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -215.490217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.490217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.565354 (E_RNA) where: Base-Base interactions energy: -124.816 where: short stacking energy: -48.752 Base-Backbone interact. energy: -0.586 local terms energy: -90.164101 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -412.930882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.930882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.085335 (E_RNA) where: Base-Base interactions energy: -272.230 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.617 local terms energy: -140.238022 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -422.531161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.713725 (E_RNA) where: Base-Base interactions energy: -284.087 where: short stacking energy: -126.803 Base-Backbone interact. energy: 0.287 local terms energy: -138.913314 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -37.633 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -411.345043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.345043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.573753 (E_RNA) where: Base-Base interactions energy: -277.942 where: short stacking energy: -122.403 Base-Backbone interact. energy: -0.316 local terms energy: -133.316314 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -37.031 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -415.611411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.611411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.683088 (E_RNA) where: Base-Base interactions energy: -286.352 where: short stacking energy: -109.040 Base-Backbone interact. energy: -1.245 local terms energy: -128.085348 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -372.516335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.516335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.670706 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.027 local terms energy: -124.977560 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -354.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.835014 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -106.739 Base-Backbone interact. energy: -0.052 local terms energy: -114.089087 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -319.363937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.363937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.435868 (E_RNA) where: Base-Base interactions energy: -211.196 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.799 local terms energy: -107.441392 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -24.569 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: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -243.745085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.789083 (E_RNA) where: Base-Base interactions energy: -153.063 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.696 local terms energy: -90.029989 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -237.670319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.692027 (E_RNA) where: Base-Base interactions energy: -143.064 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.100 local terms energy: -94.527861 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -14.916 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -210.379608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.379608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.900002 (E_RNA) where: Base-Base interactions energy: -122.474 where: short stacking energy: -60.375 Base-Backbone interact. energy: 0.155 local terms energy: -88.581695 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -9.796 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -426.053445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.053445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053445 (E_RNA) where: Base-Base interactions energy: -280.605 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.949 local terms energy: -144.499423 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -40.562 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -414.944798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.944798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.015946 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.250 local terms energy: -128.665867 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -34.179 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: 91 Temperature: 1.000000 Total energy: -415.531585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.531585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.727962 (E_RNA) where: Base-Base interactions energy: -285.114 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.989 local terms energy: -129.624942 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -393.287944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.287944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317339 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.891 local terms energy: -135.301541 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -382.577761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.577761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698624 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -104.339 Base-Backbone interact. energy: -1.380 local terms energy: -111.320784 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -332.968324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.968324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.300324 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.246 local terms energy: -107.671972 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -337.317068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.317068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.460740 (E_RNA) where: Base-Base interactions energy: -221.070 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.333 local terms energy: -116.057436 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -244.437903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.437903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.512736 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -60.864 Base-Backbone interact. energy: -1.504 local terms energy: -87.786452 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -13.362 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -213.031018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.031018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.216849 (E_RNA) where: Base-Base interactions energy: -122.509 where: short stacking energy: -60.967 Base-Backbone interact. energy: 1.879 local terms energy: -92.587398 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -12.043 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -205.868331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.868331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.246527 (E_RNA) where: Base-Base interactions energy: -115.970 where: short stacking energy: -55.386 Base-Backbone interact. energy: 0.083 local terms energy: -90.359044 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -428.354028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.354028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.713224 (E_RNA) where: Base-Base interactions energy: -290.220 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.116 local terms energy: -138.377177 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -396.920279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.920279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.950755 (E_RNA) where: Base-Base interactions energy: -264.329 where: short stacking energy: -112.157 Base-Backbone interact. energy: 0.030 local terms energy: -132.651569 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -409.977580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.977580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.189414 (E_RNA) where: Base-Base interactions energy: -276.363 where: short stacking energy: -118.448 Base-Backbone interact. energy: 0.438 local terms energy: -134.263712 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -397.632441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.632441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.662816 (E_RNA) where: Base-Base interactions energy: -268.594 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.248 local terms energy: -128.820122 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -368.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.789967 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.500 local terms energy: -119.961312 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -347.074425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.074425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077103 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.097 local terms energy: -107.568593 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -359.770455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.770455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.770455 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -94.492 Base-Backbone interact. energy: -1.536 local terms energy: -127.657983 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -242.926952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.926952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.996602 (E_RNA) where: Base-Base interactions energy: -150.211 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.821 local terms energy: -91.964573 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -9.950 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -219.173648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.173648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.377021 (E_RNA) where: Base-Base interactions energy: -137.674 where: short stacking energy: -65.488 Base-Backbone interact. energy: 1.499 local terms energy: -83.201791 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -10.881 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -229.236259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.236259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.115397 (E_RNA) where: Base-Base interactions energy: -140.682 where: short stacking energy: -54.268 Base-Backbone interact. energy: -0.490 local terms energy: -90.943303 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 2.879 (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: 93 Temperature: 0.900000 Total energy: -426.073951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.073951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.159455 (E_RNA) where: Base-Base interactions energy: -296.395 where: short stacking energy: -121.242 Base-Backbone interact. energy: 2.800 local terms energy: -132.564789 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -409.914426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946386 (E_RNA) where: Base-Base interactions energy: -275.076 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.568 local terms energy: -134.302321 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -413.515727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.515727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544701 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.145 local terms energy: -140.641751 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -387.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.326068 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -114.652 Base-Backbone interact. energy: -1.421 local terms energy: -123.118398 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -36.226 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -363.292643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.292643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.560303 (E_RNA) where: Base-Base interactions energy: -242.896 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.546 local terms energy: -120.118106 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -373.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.927739 (E_RNA) where: Base-Base interactions energy: -247.917 where: short stacking energy: -107.099 Base-Backbone interact. energy: 0.590 local terms energy: -126.600125 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -333.421925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.421925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.468301 (E_RNA) where: Base-Base interactions energy: -214.227 where: short stacking energy: -90.838 Base-Backbone interact. energy: -0.360 local terms energy: -118.881162 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -28.205 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -240.748541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.748541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.973232 (E_RNA) where: Base-Base interactions energy: -133.775 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.894 local terms energy: -106.304707 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -18.091 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -225.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.339758 (E_RNA) where: Base-Base interactions energy: -141.748 where: short stacking energy: -55.550 Base-Backbone interact. energy: -0.241 local terms energy: -83.350863 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -2.815 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -208.688633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.688633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.824469 (E_RNA) where: Base-Base interactions energy: -129.583 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.441 local terms energy: -78.800351 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -3.374 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -430.223684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.223684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.266363 (E_RNA) where: Base-Base interactions energy: -286.107 where: short stacking energy: -114.821 Base-Backbone interact. energy: -1.190 local terms energy: -142.969795 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -399.033436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.033436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.219990 (E_RNA) where: Base-Base interactions energy: -261.863 where: short stacking energy: -110.486 Base-Backbone interact. energy: -1.634 local terms energy: -135.722562 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -420.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.278995 (E_RNA) where: Base-Base interactions energy: -284.368 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.087 local terms energy: -135.823260 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -36.179 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -388.183788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.190058 (E_RNA) where: Base-Base interactions energy: -260.492 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.195 local terms energy: -127.503227 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -27.699 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -370.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789480 (E_RNA) where: Base-Base interactions energy: -243.086 where: short stacking energy: -108.491 Base-Backbone interact. energy: -2.067 local terms energy: -125.636835 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -31.885 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -366.498809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.498809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593694 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -102.694 Base-Backbone interact. energy: -0.308 local terms energy: -125.409980 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -332.743294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.743294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.967523 (E_RNA) where: Base-Base interactions energy: -221.174 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.373 local terms energy: -111.421338 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -30.797 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -258.073708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.073708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.102101 (E_RNA) where: Base-Base interactions energy: -162.978 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.342 local terms energy: -94.781927 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -14.613 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -210.788423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.924259 (E_RNA) where: Base-Base interactions energy: -122.942 where: short stacking energy: -52.144 Base-Backbone interact. energy: -0.206 local terms energy: -87.775976 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -7.035 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -183.533837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.533837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.399912 (E_RNA) where: Base-Base interactions energy: -94.026 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.776 local terms energy: -90.598453 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -434.442152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.442152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.442642 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.777 local terms energy: -131.807532 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -419.634533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.634533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.646181 (E_RNA) where: Base-Base interactions energy: -278.447 where: short stacking energy: -120.652 Base-Backbone interact. energy: 1.493 local terms energy: -142.692140 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.834 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: 95 Temperature: 1.000000 Total energy: -407.882016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.882016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.907712 (E_RNA) where: Base-Base interactions energy: -269.173 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.884 local terms energy: -137.850275 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -36.650 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: 95 Temperature: 1.050000 Total energy: -386.945254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.079356 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -114.546 Base-Backbone interact. energy: 0.249 local terms energy: -132.628638 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -36.277 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: 95 Temperature: 1.100000 Total energy: -360.329607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.329607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.347582 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -106.371 Base-Backbone interact. energy: -1.208 local terms energy: -127.262445 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -366.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.881792 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -104.163 Base-Backbone interact. energy: 0.496 local terms energy: -110.873074 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -32.988 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -323.023657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.261258 (E_RNA) where: Base-Base interactions energy: -218.326 where: short stacking energy: -84.999 Base-Backbone interact. energy: 0.680 local terms energy: -105.615329 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -24.707 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -242.688872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.688872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026034 (E_RNA) where: Base-Base interactions energy: -144.948 where: short stacking energy: -70.168 Base-Backbone interact. energy: -1.202 local terms energy: -96.875560 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -16.473 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -223.703156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.703156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.921700 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.495 local terms energy: -83.767920 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: 3.834 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -186.899928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.010977 (E_RNA) where: Base-Base interactions energy: -92.417 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.665 local terms energy: -94.929174 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -432.384246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.384246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.595647 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.212 local terms energy: -142.885740 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -41.546 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -423.032919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.032919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.078739 (E_RNA) where: Base-Base interactions energy: -282.369 where: short stacking energy: -110.155 Base-Backbone interact. energy: -1.975 local terms energy: -138.734962 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -36.536 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: 96 Temperature: 1.000000 Total energy: -388.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.581882 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -106.394 Base-Backbone interact. energy: -1.138 local terms energy: -134.074496 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -399.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.707335 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -115.435 Base-Backbone interact. energy: 2.016 local terms energy: -136.387587 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -35.986 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: 96 Temperature: 1.100000 Total energy: -373.840651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.840651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.888109 (E_RNA) where: Base-Base interactions energy: -246.175 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.461 local terms energy: -127.252085 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -339.683520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.683520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808776 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.094 local terms energy: -115.280845 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -25.622 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -306.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.617644 (E_RNA) where: Base-Base interactions energy: -196.759 where: short stacking energy: -77.751 Base-Backbone interact. energy: 0.135 local terms energy: -109.993531 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -278.243431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.243431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.324084 (E_RNA) where: Base-Base interactions energy: -179.947 where: short stacking energy: -63.192 Base-Backbone interact. energy: 0.109 local terms energy: -98.485971 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -11.715 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -208.070823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.070823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.490045 (E_RNA) where: Base-Base interactions energy: -116.617 where: short stacking energy: -46.047 Base-Backbone interact. energy: 3.846 local terms energy: -95.718426 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -165.384234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.384234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.028093 (E_RNA) where: Base-Base interactions energy: -92.797 where: short stacking energy: -42.460 Base-Backbone interact. energy: 1.651 local terms energy: -77.881993 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -426.260280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.260280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.269981 (E_RNA) where: Base-Base interactions energy: -281.546 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.075 local terms energy: -144.649506 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -405.716075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.716075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.926013 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.538 local terms energy: -135.784651 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -386.589698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.589698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.607320 (E_RNA) where: Base-Base interactions energy: -249.705 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.233 local terms energy: -136.670103 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -398.421445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.421445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.677945 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.286 local terms energy: -140.543242 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -396.884253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.979403 (E_RNA) where: Base-Base interactions energy: -265.278 where: short stacking energy: -113.751 Base-Backbone interact. energy: 0.009 local terms energy: -131.711283 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -33.323 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -333.129665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.162787 (E_RNA) where: Base-Base interactions energy: -205.464 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.124 local terms energy: -127.574834 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -329.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537939 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.175 local terms energy: -101.395361 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -17.660 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -312.693942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.693942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.411905 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -85.381 Base-Backbone interact. energy: -0.631 local terms energy: -111.673118 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -219.720813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.720813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.738145 (E_RNA) where: Base-Base interactions energy: -128.635 where: short stacking energy: -47.459 Base-Backbone interact. energy: -0.359 local terms energy: -90.744588 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -5.981 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -188.611283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.611283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.220133 (E_RNA) where: Base-Base interactions energy: -106.114 where: short stacking energy: -48.479 Base-Backbone interact. energy: -1.221 local terms energy: -84.885890 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -440.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.275828 (E_RNA) where: Base-Base interactions energy: -289.834 where: short stacking energy: -130.383 Base-Backbone interact. energy: 0.232 local terms energy: -150.673821 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -42.477 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: 98 Temperature: 0.950000 Total energy: -409.607498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.607498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.692719 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.141 local terms energy: -130.559723 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -383.983002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983002 (E_RNA) where: Base-Base interactions energy: -258.129 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.903 local terms energy: -124.950818 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -414.821412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.821412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.914041 (E_RNA) where: Base-Base interactions energy: -281.564 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.145 local terms energy: -133.204661 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -33.729 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: 98 Temperature: 1.100000 Total energy: -347.508039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.508039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.532338 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.059 local terms energy: -105.749034 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -370.467881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.542995 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.541 local terms energy: -106.520371 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -27.412 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -338.574388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.574388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.907058 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.529 local terms energy: -120.984535 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -321.179886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.179886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.260052 (E_RNA) where: Base-Base interactions energy: -211.334 where: short stacking energy: -75.437 Base-Backbone interact. energy: -1.217 local terms energy: -108.709280 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -21.174 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -222.702170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.702170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.896946 (E_RNA) where: Base-Base interactions energy: -140.401 where: short stacking energy: -72.871 Base-Backbone interact. energy: 0.257 local terms energy: -82.752992 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -8.451 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -202.276561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.276561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.442560 (E_RNA) where: Base-Base interactions energy: -103.425 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.103 local terms energy: -100.914041 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -436.017828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.018005 (E_RNA) where: Base-Base interactions energy: -298.616 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.201 local terms energy: -137.200516 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 0.950000 Total energy: -417.094302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.094302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.094302 (E_RNA) where: Base-Base interactions energy: -280.360 where: short stacking energy: -122.660 Base-Backbone interact. energy: -2.525 local terms energy: -134.209124 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: -0.000 (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: 99 Temperature: 1.000000 Total energy: -377.052959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.052959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161811 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.073 local terms energy: -133.217625 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -374.584345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.584345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.584345 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -101.136 Base-Backbone interact. energy: 0.140 local terms energy: -128.862188 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -400.272757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.371599 (E_RNA) where: Base-Base interactions energy: -272.629 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.031 local terms energy: -127.711140 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -34.408 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -357.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.000819 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -104.666 Base-Backbone interact. energy: -1.237 local terms energy: -114.381259 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -338.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.076987 (E_RNA) where: Base-Base interactions energy: -221.888 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.076 local terms energy: -116.112371 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -32.491 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -240.709550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.709550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.778595 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.794 local terms energy: -100.872128 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -10.716 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -228.790778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.790778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.063632 (E_RNA) where: Base-Base interactions energy: -136.753 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.566 local terms energy: -91.744071 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -12.347 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -209.699311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.699311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.257042 (E_RNA) where: Base-Base interactions energy: -130.568 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.388 local terms energy: -79.301094 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -424.387553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.387553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.415487 (E_RNA) where: Base-Base interactions energy: -288.344 where: short stacking energy: -116.150 Base-Backbone interact. energy: 0.201 local terms energy: -136.272719 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -38.096 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: 100 Temperature: 0.950000 Total energy: -415.890742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.890742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.890742 (E_RNA) where: Base-Base interactions energy: -280.386 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.800 local terms energy: -134.704276 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: -0.000 (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: 100 Temperature: 1.000000 Total energy: -400.386116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.386116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.456508 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.501 local terms energy: -139.244696 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -385.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.556427 (E_RNA) where: Base-Base interactions energy: -255.443 where: short stacking energy: -108.282 Base-Backbone interact. energy: 0.819 local terms energy: -130.933115 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -372.521813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.521813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.744217 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -108.991 Base-Backbone interact. energy: 0.271 local terms energy: -126.980865 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -36.639 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: 100 Temperature: 1.150000 Total energy: -371.570052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.740215 (E_RNA) where: Base-Base interactions energy: -242.569 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.252 local terms energy: -128.919417 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -322.288616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.288616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.306867 (E_RNA) where: Base-Base interactions energy: -209.614 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.311 local terms energy: -112.382174 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -25.374 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -256.778155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.778155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.008993 (E_RNA) where: Base-Base interactions energy: -162.963 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.293 local terms energy: -93.753064 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -18.896 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -249.368762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.368762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.684654 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -74.906 Base-Backbone interact. energy: -0.898 local terms energy: -96.086961 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -15.213 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -219.017967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.155813 (E_RNA) where: Base-Base interactions energy: -130.947 where: short stacking energy: -53.742 Base-Backbone interact. energy: -0.682 local terms energy: -87.526074 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -429.874727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.874727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.943313 (E_RNA) where: Base-Base interactions energy: -292.312 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.231 local terms energy: -137.399888 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -414.477842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.477842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477842 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.389 local terms energy: -140.331303 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: -0.000 (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: 101 Temperature: 1.000000 Total energy: -402.810552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.810552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.860668 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.316 local terms energy: -133.879991 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -381.391882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.391882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.479411 (E_RNA) where: Base-Base interactions energy: -246.890 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.098 local terms energy: -134.490808 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -381.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.362977 (E_RNA) where: Base-Base interactions energy: -253.079 where: short stacking energy: -102.831 Base-Backbone interact. energy: -1.431 local terms energy: -126.853077 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -320.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.037083 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -89.649 Base-Backbone interact. energy: -0.236 local terms energy: -112.559782 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -20.910 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -297.939005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.939005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.047846 (E_RNA) where: Base-Base interactions energy: -184.790 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.138 local terms energy: -113.120212 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -235.255469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.255469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.386763 (E_RNA) where: Base-Base interactions energy: -149.645 where: short stacking energy: -68.969 Base-Backbone interact. energy: 0.379 local terms energy: -86.120663 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -10.113 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -227.206220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.206220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.247260 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -61.570 Base-Backbone interact. energy: 0.139 local terms energy: -94.568570 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -6.128 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -216.726815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099199 (E_RNA) where: Base-Base interactions energy: -144.821 where: short stacking energy: -59.154 Base-Backbone interact. energy: 0.921 local terms energy: -73.199154 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -0.713 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -413.746657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.746657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.024341 (E_RNA) where: Base-Base interactions energy: -286.112 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.425 local terms energy: -127.486944 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -426.515318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.515318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565460 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -112.332 Base-Backbone interact. energy: -2.012 local terms energy: -139.173066 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -414.253845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.282304 (E_RNA) where: Base-Base interactions energy: -281.615 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.160 local terms energy: -132.507201 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.320 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: 102 Temperature: 1.050000 Total energy: -377.656031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.656031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.656031 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -98.842 Base-Backbone interact. energy: -1.779 local terms energy: -134.029851 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -357.646983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.646983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.673032 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.270 local terms energy: -107.537976 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -30.216 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: 102 Temperature: 1.150000 Total energy: -330.719712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.753117 (E_RNA) where: Base-Base interactions energy: -219.482 where: short stacking energy: -94.693 Base-Backbone interact. energy: 0.706 local terms energy: -111.977474 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -332.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.810056 (E_RNA) where: Base-Base interactions energy: -216.953 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.925 local terms energy: -114.932173 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -22.262 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -226.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172796 (E_RNA) where: Base-Base interactions energy: -123.659 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.513 local terms energy: -102.001134 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -14.495 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -238.114785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.114785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.144312 (E_RNA) where: Base-Base interactions energy: -142.814 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.897 local terms energy: -94.432929 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -13.881 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -228.970165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.970165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.990354 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.434 local terms energy: -92.373731 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -13.821 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -428.341854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.341854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.588788 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.707 local terms energy: -141.418316 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -406.438535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.438535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.478309 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.052 local terms energy: -140.515757 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -404.398306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.398306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.478492 (E_RNA) where: Base-Base interactions energy: -272.475 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.728 local terms energy: -131.276212 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -358.760767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.013785 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.111 local terms energy: -116.761130 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -31.443 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -369.496438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.496438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.676191 (E_RNA) where: Base-Base interactions energy: -234.953 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.039 local terms energy: -134.683591 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -30.667 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -356.165261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.165261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.361128 (E_RNA) where: Base-Base interactions energy: -224.693 where: short stacking energy: -99.578 Base-Backbone interact. energy: 1.079 local terms energy: -132.747223 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -27.775 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -328.577787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.577787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.702141 (E_RNA) where: Base-Base interactions energy: -216.089 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.403 local terms energy: -112.209657 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -27.411 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -221.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.250911 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.894 local terms energy: -98.637233 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -7.450 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -215.222501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.222501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.750354 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.772 local terms energy: -74.309738 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -208.326344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.326344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.769386 (E_RNA) where: Base-Base interactions energy: -126.210 where: short stacking energy: -47.669 Base-Backbone interact. energy: 1.227 local terms energy: -83.786934 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -416.640832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.640832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731166 (E_RNA) where: Base-Base interactions energy: -276.904 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.644 local terms energy: -139.182627 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -393.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.236634 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -107.442 Base-Backbone interact. energy: -0.065 local terms energy: -135.268332 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.714 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -389.720338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.753167 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.135 local terms energy: -129.059690 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -361.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.051092 (E_RNA) where: Base-Base interactions energy: -238.886 where: short stacking energy: -95.266 Base-Backbone interact. energy: 1.157 local terms energy: -124.322535 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -25.711 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -371.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.462528 (E_RNA) where: Base-Base interactions energy: -253.355 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.132 local terms energy: -117.975780 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -30.246 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -356.876922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.876922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.070418 (E_RNA) where: Base-Base interactions energy: -227.497 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.170 local terms energy: -129.402904 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.384 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -364.949035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.949035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958752 (E_RNA) where: Base-Base interactions energy: -239.732 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.179 local terms energy: -125.047805 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -31.739 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -234.273212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.273212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106416 (E_RNA) where: Base-Base interactions energy: -141.662 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.279 local terms energy: -94.165078 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -245.109921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.109921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.194062 (E_RNA) where: Base-Base interactions energy: -150.032 where: short stacking energy: -64.957 Base-Backbone interact. energy: 0.881 local terms energy: -96.043685 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -16.202 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -206.184240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.184240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.499546 (E_RNA) where: Base-Base interactions energy: -110.071 where: short stacking energy: -42.594 Base-Backbone interact. energy: 0.242 local terms energy: -96.670450 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -431.099175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.099175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.485563 (E_RNA) where: Base-Base interactions energy: -303.167 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.875 local terms energy: -127.443333 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -33.731 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -411.388317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.388317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.511925 (E_RNA) where: Base-Base interactions energy: -278.109 where: short stacking energy: -122.345 Base-Backbone interact. energy: -1.400 local terms energy: -132.002575 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -37.235 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: 105 Temperature: 1.000000 Total energy: -401.670437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.670437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.707375 (E_RNA) where: Base-Base interactions energy: -273.443 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.087 local terms energy: -128.176806 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -384.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160197 (E_RNA) where: Base-Base interactions energy: -257.054 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.067 local terms energy: -127.039114 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -365.733936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.733936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929768 (E_RNA) where: Base-Base interactions energy: -253.952 where: short stacking energy: -102.495 Base-Backbone interact. energy: 1.264 local terms energy: -113.242279 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -27.440 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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -367.108625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.265193 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.872 local terms energy: -120.343640 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -29.933 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -345.388558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.388558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.389908 (E_RNA) where: Base-Base interactions energy: -223.355 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.078 local terms energy: -121.957005 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -273.770673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.770673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.871425 (E_RNA) where: Base-Base interactions energy: -171.474 where: short stacking energy: -70.178 Base-Backbone interact. energy: -0.286 local terms energy: -102.111159 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -197.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.290509 (E_RNA) where: Base-Base interactions energy: -116.214 where: short stacking energy: -58.119 Base-Backbone interact. energy: 1.650 local terms energy: -84.726073 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -211.395751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.416942 (E_RNA) where: Base-Base interactions energy: -120.313 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.122 local terms energy: -90.982725 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -12.067 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -414.469359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.469359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.493408 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.162 local terms energy: -139.068348 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -405.010006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.087045 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.004 local terms energy: -136.187582 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -32.568 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -386.915014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.915014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.051849 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -110.236 Base-Backbone interact. energy: -0.726 local terms energy: -134.006233 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -390.029087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.029087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.029660 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.122 local terms energy: -129.237996 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -374.711425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757007 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -102.919 Base-Backbone interact. energy: 0.517 local terms energy: -129.447706 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -367.281888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.281888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339167 (E_RNA) where: Base-Base interactions energy: -253.609 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.899 local terms energy: -112.831664 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -29.795 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: 106 Temperature: 1.200000 Total energy: -367.256637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344440 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.413 local terms energy: -123.513669 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -30.014 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -279.799007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.799007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.852216 (E_RNA) where: Base-Base interactions energy: -174.733 where: short stacking energy: -83.190 Base-Backbone interact. energy: 1.389 local terms energy: -106.507752 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -11.844 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -228.655011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.659778 (E_RNA) where: Base-Base interactions energy: -138.311 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.809 local terms energy: -89.540048 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -193.425630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.425630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.634835 (E_RNA) where: Base-Base interactions energy: -117.360 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.116 local terms energy: -76.158165 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -4.813 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -433.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.968862 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.356 local terms energy: -139.439660 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -412.321613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.321613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.555355 (E_RNA) where: Base-Base interactions energy: -280.277 where: short stacking energy: -118.023 Base-Backbone interact. energy: -1.136 local terms energy: -131.143124 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -35.369 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -399.051020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.051020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076833 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -116.861 Base-Backbone interact. energy: 0.027 local terms energy: -133.288613 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -33.768 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -400.801625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.801625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.859530 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -117.803 Base-Backbone interact. energy: -1.375 local terms energy: -133.559997 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -355.185916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.185916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.337025 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.433 local terms energy: -119.411222 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -24.936 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -354.020824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.020824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.151725 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -100.185 Base-Backbone interact. energy: -0.363 local terms energy: -120.043389 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -344.536096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588886 (E_RNA) where: Base-Base interactions energy: -235.090 where: short stacking energy: -99.272 Base-Backbone interact. energy: 0.353 local terms energy: -109.852439 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -298.056186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.056186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.072464 (E_RNA) where: Base-Base interactions energy: -180.830 where: short stacking energy: -75.271 Base-Backbone interact. energy: -1.588 local terms energy: -115.654211 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -21.777 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -262.282748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.502559 (E_RNA) where: Base-Base interactions energy: -171.074 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.469 local terms energy: -90.959726 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -13.721 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -261.138621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.138621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.428397 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.865 local terms energy: -93.970702 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -10.553 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -421.729269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.729269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.061204 (E_RNA) where: Base-Base interactions energy: -275.621 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.087 local terms energy: -146.352943 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -36.654 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -416.093700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.093700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.148377 (E_RNA) where: Base-Base interactions energy: -282.914 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.737 local terms energy: -132.496745 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -31.769 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -389.427517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.466733 (E_RNA) where: Base-Base interactions energy: -264.806 where: short stacking energy: -113.771 Base-Backbone interact. energy: -0.133 local terms energy: -124.527318 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -386.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264739 (E_RNA) where: Base-Base interactions energy: -250.242 where: short stacking energy: -115.303 Base-Backbone interact. energy: -1.074 local terms energy: -134.949266 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -363.694935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.694935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815084 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.355 local terms energy: -131.960767 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -30.371 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: 108 Temperature: 1.150000 Total energy: -362.015914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.015914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.173467 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.655 local terms energy: -123.616142 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -312.863556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.863556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.098949 (E_RNA) where: Base-Base interactions energy: -217.506 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.194 local terms energy: -95.399195 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -320.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.683481 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.368 local terms energy: -96.765129 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -26.125 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -240.368323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.368323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.669477 (E_RNA) where: Base-Base interactions energy: -160.218 where: short stacking energy: -56.581 Base-Backbone interact. energy: 0.671 local terms energy: -81.122103 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -7.390 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -233.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.491748 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -50.392 Base-Backbone interact. energy: -0.267 local terms energy: -97.863070 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -5.331 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: 109 Temperature: 0.900000 Total energy: -428.068816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200003 (E_RNA) where: Base-Base interactions energy: -285.656 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.027 local terms energy: -142.517143 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -36.810 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -407.497856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.497856 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.439 local terms energy: -140.251092 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: -0.000 (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: 109 Temperature: 1.000000 Total energy: -413.432913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.432913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.504533 (E_RNA) where: Base-Base interactions energy: -279.363 where: short stacking energy: -123.700 Base-Backbone interact. energy: -0.780 local terms energy: -133.361640 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.605 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -390.262704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321597 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.404 local terms energy: -127.594991 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.659 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -360.737244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.737244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.824737 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -97.696 Base-Backbone interact. energy: -1.398 local terms energy: -125.400570 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -368.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.188416 (E_RNA) where: Base-Base interactions energy: -244.742 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.523 local terms energy: -122.922593 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -308.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.292292 (E_RNA) where: Base-Base interactions energy: -204.185 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.300 local terms energy: -103.807507 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -25.015 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -239.675848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.675848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.744990 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.648 local terms energy: -87.058003 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -0.762 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -244.765599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.765599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029233 (E_RNA) where: Base-Base interactions energy: -144.568 where: short stacking energy: -65.172 Base-Backbone interact. energy: -1.459 local terms energy: -99.001724 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -11.382 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -223.217179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.217179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.333395 (E_RNA) where: Base-Base interactions energy: -129.024 where: short stacking energy: -47.855 Base-Backbone interact. energy: -0.054 local terms energy: -94.256118 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -5.294 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -418.755164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.755164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.807226 (E_RNA) where: Base-Base interactions energy: -276.654 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.925 local terms energy: -141.228378 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -32.254 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -399.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.431100 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -104.232 Base-Backbone interact. energy: -0.237 local terms energy: -129.667897 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -32.296 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -391.035107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052589 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -108.204 Base-Backbone interact. energy: 0.357 local terms energy: -146.265917 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -392.712593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.712593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.943624 (E_RNA) where: Base-Base interactions energy: -262.610 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.219 local terms energy: -130.114196 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -31.008 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -348.815307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.815307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856260 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -96.600 Base-Backbone interact. energy: 0.352 local terms energy: -113.689250 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -27.642 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: 110 Temperature: 1.150000 Total energy: -353.431792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.431792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.444847 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.526 local terms energy: -117.088202 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -299.857946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.857946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.082559 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -74.500 Base-Backbone interact. energy: -1.637 local terms energy: -108.151925 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -228.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.667301 (E_RNA) where: Base-Base interactions energy: -121.014 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.676 local terms energy: -106.977679 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -9.911 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -252.459493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.459493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.652266 (E_RNA) where: Base-Base interactions energy: -175.676 where: short stacking energy: -68.246 Base-Backbone interact. energy: 0.406 local terms energy: -77.382193 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -3.684 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: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -224.976392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.976392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012332 (E_RNA) where: Base-Base interactions energy: -137.533 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.356 local terms energy: -87.123306 where: bonds (distance) C4'-P energy: -6.382 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -13.597 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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -409.944954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.944954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.959824 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.069 local terms energy: -142.916891 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -401.613769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.613769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.642543 (E_RNA) where: Base-Base interactions energy: -269.849 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.255 local terms energy: -131.539276 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -392.006651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.006651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166378 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.038 local terms energy: -129.943195 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -376.120950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.120950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.419630 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -102.499 Base-Backbone interact. energy: -1.032 local terms energy: -124.115739 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -371.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451332 (E_RNA) where: Base-Base interactions energy: -238.936 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.789 local terms energy: -131.726334 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -340.777554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.955469 (E_RNA) where: Base-Base interactions energy: -221.803 where: short stacking energy: -96.682 Base-Backbone interact. energy: -0.850 local terms energy: -118.302357 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -314.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152095 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.051 local terms energy: -113.896515 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -272.793573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.793573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.805444 (E_RNA) where: Base-Base interactions energy: -175.947 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.443 local terms energy: -96.415076 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -15.506 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -217.857086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.857086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.264840 (E_RNA) where: Base-Base interactions energy: -123.437 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.182 local terms energy: -94.646381 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -241.743133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.743133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.765538 (E_RNA) where: Base-Base interactions energy: -157.570 where: short stacking energy: -69.957 Base-Backbone interact. energy: -0.477 local terms energy: -83.719031 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -406.188278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.188278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.215873 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.698 local terms energy: -144.237714 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -419.453829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.453829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.642048 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -121.562 Base-Backbone interact. energy: -1.510 local terms energy: -139.228164 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -385.872117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.891674 (E_RNA) where: Base-Base interactions energy: -251.602 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.748 local terms energy: -133.541774 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -29.279 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: 112 Temperature: 1.050000 Total energy: -396.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.054655 (E_RNA) where: Base-Base interactions energy: -268.844 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.108 local terms energy: -128.102096 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -370.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.874515 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -99.190 Base-Backbone interact. energy: -2.178 local terms energy: -113.391585 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -24.229 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -345.117365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.264971 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.284 local terms energy: -114.766998 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -310.013945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.013945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335340 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -75.133 Base-Backbone interact. energy: -1.169 local terms energy: -115.663220 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -321.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.726317 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.840 local terms energy: -109.874056 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -23.087 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -252.937780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.937780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.190114 (E_RNA) where: Base-Base interactions energy: -153.601 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.218 local terms energy: -99.371104 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -11.525 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -205.293603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.293603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319234 (E_RNA) where: Base-Base interactions energy: -113.580 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.539 local terms energy: -91.200566 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -9.724 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: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -406.057630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.057630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.122778 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.027 local terms energy: -139.221828 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -390.555249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.555249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.629396 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.468 local terms energy: -137.510486 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -32.418 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -398.659509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.659509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.805494 (E_RNA) where: Base-Base interactions energy: -270.058 where: short stacking energy: -109.709 Base-Backbone interact. energy: -1.300 local terms energy: -127.447564 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -31.482 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -391.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.049805 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.488 local terms energy: -123.405777 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.032 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: 113 Temperature: 1.100000 Total energy: -370.526932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816606 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.324 local terms energy: -125.627732 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -363.331527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.331527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.441223 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.891 local terms energy: -124.363240 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -332.172282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.172282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.487510 (E_RNA) where: Base-Base interactions energy: -238.713 where: short stacking energy: -92.155 Base-Backbone interact. energy: -1.324 local terms energy: -92.450630 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -309.418072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.418072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.479018 (E_RNA) where: Base-Base interactions energy: -192.317 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.049 local terms energy: -117.113057 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -26.566 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -242.308652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.308652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.331484 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -61.146 Base-Backbone interact. energy: -0.347 local terms energy: -96.230370 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -15.886 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -186.486986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.486986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.453800 (E_RNA) where: Base-Base interactions energy: -107.465 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.310 local terms energy: -82.678821 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -408.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.302842 (E_RNA) where: Base-Base interactions energy: -266.719 where: short stacking energy: -117.605 Base-Backbone interact. energy: -1.201 local terms energy: -140.383776 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.041 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: 114 Temperature: 0.950000 Total energy: -396.471945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.494078 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -112.944 Base-Backbone interact. energy: -1.061 local terms energy: -131.281293 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -32.951 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -413.101304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.101304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.310211 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.174 local terms energy: -143.925311 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -36.666 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -395.239306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.239306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323633 (E_RNA) where: Base-Base interactions energy: -262.162 where: short stacking energy: -120.139 Base-Backbone interact. energy: 0.651 local terms energy: -133.811926 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -34.402 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -381.635218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.635218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.867111 (E_RNA) where: Base-Base interactions energy: -249.909 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.089 local terms energy: -131.869047 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -343.948693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.948693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989175 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.139 local terms energy: -108.833420 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -350.840040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.840040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.857737 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.621 local terms energy: -121.256810 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -30.350 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -286.695991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.695991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.991181 (E_RNA) where: Base-Base interactions energy: -180.417 where: short stacking energy: -78.964 Base-Backbone interact. energy: -0.067 local terms energy: -106.507477 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -23.579 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -213.051567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.051567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.077380 (E_RNA) where: Base-Base interactions energy: -113.540 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.229 local terms energy: -99.308259 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -227.474231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.474231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.645302 (E_RNA) where: Base-Base interactions energy: -126.720 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.660 local terms energy: -100.264846 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -401.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.208099 (E_RNA) where: Base-Base interactions energy: -279.042 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.387 local terms energy: -122.779188 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -32.999 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: 115 Temperature: 0.950000 Total energy: -404.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.792729 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.069 local terms energy: -134.154076 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -406.150533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.150533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.224949 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -111.423 Base-Backbone interact. energy: -1.315 local terms energy: -138.320087 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -394.572944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.572944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.705149 (E_RNA) where: Base-Base interactions energy: -273.722 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.542 local terms energy: -120.441411 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -380.435052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.459993 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -114.084 Base-Backbone interact. energy: 0.094 local terms energy: -127.783166 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -338.836953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.836953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.844801 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.683 local terms energy: -108.657040 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -334.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.393341 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -99.008 Base-Backbone interact. energy: -0.144 local terms energy: -106.694357 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -26.432 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -319.699865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992782 (E_RNA) where: Base-Base interactions energy: -220.423 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.053 local terms energy: -99.516214 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -17.886 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -208.177875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.177875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.200135 (E_RNA) where: Base-Base interactions energy: -117.565 where: short stacking energy: -49.528 Base-Backbone interact. energy: 0.221 local terms energy: -90.855621 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -5.721 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -195.168830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.168830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.203538 (E_RNA) where: Base-Base interactions energy: -116.706 where: short stacking energy: -54.283 Base-Backbone interact. energy: -0.703 local terms energy: -77.793887 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -404.706603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.706603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.850424 (E_RNA) where: Base-Base interactions energy: -276.038 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.031 local terms energy: -128.781935 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -411.278200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.278200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.286073 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.107 local terms energy: -144.625382 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -36.132 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: 116 Temperature: 1.000000 Total energy: -419.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.589706 (E_RNA) where: Base-Base interactions energy: -284.077 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.483 local terms energy: -135.029491 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.419 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: 116 Temperature: 1.050000 Total energy: -393.223129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387860 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.892 local terms energy: -136.733281 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -32.490 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -359.470292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.470292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.799550 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -85.758 Base-Backbone interact. energy: -2.297 local terms energy: -114.570636 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -25.341 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -376.444833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561074 (E_RNA) where: Base-Base interactions energy: -242.540 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.460 local terms energy: -133.561811 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -331.186711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.562159 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -89.692 Base-Backbone interact. energy: -1.236 local terms energy: -115.529649 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -315.480579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.480579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654519 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.015 local terms energy: -109.416294 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -28.216 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -195.314412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.314412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.337815 (E_RNA) where: Base-Base interactions energy: -107.188 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.512 local terms energy: -90.637530 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -210.622394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.622394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.680281 (E_RNA) where: Base-Base interactions energy: -128.020 where: short stacking energy: -57.177 Base-Backbone interact. energy: -0.329 local terms energy: -82.331577 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -408.564581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.564581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.591472 (E_RNA) where: Base-Base interactions energy: -285.164 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.543 local terms energy: -122.884911 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -423.829412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.829412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.101867 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.214 local terms energy: -152.390956 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -40.686 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -411.310964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.310964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.310964 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.200 local terms energy: -143.009681 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: -0.000 (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: 117 Temperature: 1.050000 Total energy: -384.905237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.905237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.301326 (E_RNA) where: Base-Base interactions energy: -261.733 where: short stacking energy: -111.418 Base-Backbone interact. energy: -1.721 local terms energy: -121.847770 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -364.695677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.695677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.720384 (E_RNA) where: Base-Base interactions energy: -242.532 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.203 local terms energy: -121.984882 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -29.193 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: 117 Temperature: 1.150000 Total energy: -377.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.763580 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.355 local terms energy: -124.730499 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -34.831 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -348.356594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.356594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.362507 (E_RNA) where: Base-Base interactions energy: -231.769 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.188 local terms energy: -116.405067 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -297.201849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.201849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.464111 (E_RNA) where: Base-Base interactions energy: -184.078 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.542 local terms energy: -112.844483 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -22.008 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -190.262691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.262691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.503289 (E_RNA) where: Base-Base interactions energy: -100.372 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.811 local terms energy: -89.319863 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: 3.427 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -219.457659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.457659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.713686 (E_RNA) where: Base-Base interactions energy: -128.221 where: short stacking energy: -58.100 Base-Backbone interact. energy: -0.208 local terms energy: -91.284594 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -423.187794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261985 (E_RNA) where: Base-Base interactions energy: -282.720 where: short stacking energy: -121.927 Base-Backbone interact. energy: -1.664 local terms energy: -138.877921 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -41.239 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: 118 Temperature: 0.950000 Total energy: -399.302484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.306287 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -107.308 Base-Backbone interact. energy: -0.603 local terms energy: -139.475287 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -35.494 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: 118 Temperature: 1.000000 Total energy: -379.634371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.634371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.717801 (E_RNA) where: Base-Base interactions energy: -259.889 where: short stacking energy: -106.947 Base-Backbone interact. energy: 0.522 local terms energy: -120.350386 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -29.756 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -398.546987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.579090 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.483 local terms energy: -128.490294 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -390.351114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374212 (E_RNA) where: Base-Base interactions energy: -264.056 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.027 local terms energy: -126.291470 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -354.142334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.142334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194152 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -102.145 Base-Backbone interact. energy: -1.482 local terms energy: -115.733234 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -34.086 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -336.991774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.991774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037743 (E_RNA) where: Base-Base interactions energy: -224.933 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.112 local terms energy: -111.992704 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -298.037499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.037499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.263425 (E_RNA) where: Base-Base interactions energy: -193.011 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.718 local terms energy: -104.533935 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.270 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -238.172670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.172670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.475059 (E_RNA) where: Base-Base interactions energy: -133.778 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.459 local terms energy: -104.238468 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -10.608 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -229.383716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.383716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.645241 (E_RNA) where: Base-Base interactions energy: -144.564 where: short stacking energy: -56.553 Base-Backbone interact. energy: -1.354 local terms energy: -83.727597 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -5.114 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: 119 Temperature: 0.900000 Total energy: -420.572159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.572159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.731190 (E_RNA) where: Base-Base interactions energy: -278.814 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.771 local terms energy: -141.146098 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -36.064 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -421.936775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.936775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.983777 (E_RNA) where: Base-Base interactions energy: -285.865 where: short stacking energy: -122.515 Base-Backbone interact. energy: -1.801 local terms energy: -134.317446 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -399.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.897372 (E_RNA) where: Base-Base interactions energy: -270.826 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.745 local terms energy: -128.326393 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -31.934 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -390.808273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814385 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.165 local terms energy: -128.368864 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -35.133 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -368.155441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.642465 (E_RNA) where: Base-Base interactions energy: -249.381 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.243 local terms energy: -119.018525 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -362.628924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.628924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.834656 (E_RNA) where: Base-Base interactions energy: -251.168 where: short stacking energy: -107.040 Base-Backbone interact. energy: 0.441 local terms energy: -112.107825 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -309.383964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.383964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.608314 (E_RNA) where: Base-Base interactions energy: -199.181 where: short stacking energy: -86.723 Base-Backbone interact. energy: 0.067 local terms energy: -110.494333 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -17.600 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -296.949061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.290874 (E_RNA) where: Base-Base interactions energy: -187.760 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.213 local terms energy: -109.318004 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -19.090 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -223.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028704 (E_RNA) where: Base-Base interactions energy: -135.123 where: short stacking energy: -57.847 Base-Backbone interact. energy: 1.951 local terms energy: -90.856766 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -10.344 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -222.261724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.261724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.261724 (E_RNA) where: Base-Base interactions energy: -128.246 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.264 local terms energy: -93.751368 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -415.032805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.032805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.074917 (E_RNA) where: Base-Base interactions energy: -276.056 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.883 local terms energy: -138.135474 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -426.424030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.424030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.460404 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.412 local terms energy: -132.165892 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -426.965576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.965576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.005864 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -120.640 Base-Backbone interact. energy: -1.831 local terms energy: -149.010527 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -393.711080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.711080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.786646 (E_RNA) where: Base-Base interactions energy: -267.350 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.171 local terms energy: -126.265170 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -360.948188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.962564 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.148 local terms energy: -119.972617 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -28.494 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -349.878097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039859 (E_RNA) where: Base-Base interactions energy: -226.991 where: short stacking energy: -92.822 Base-Backbone interact. energy: -0.927 local terms energy: -122.121950 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -27.417 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -345.788495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.788495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.358803 (E_RNA) where: Base-Base interactions energy: -223.647 where: short stacking energy: -97.502 Base-Backbone interact. energy: -1.398 local terms energy: -121.313765 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -285.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.917856 (E_RNA) where: Base-Base interactions energy: -184.421 where: short stacking energy: -77.042 Base-Backbone interact. energy: -0.540 local terms energy: -100.956586 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -15.934 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -229.265060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.265060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.523614 (E_RNA) where: Base-Base interactions energy: -141.914 where: short stacking energy: -61.216 Base-Backbone interact. energy: -1.093 local terms energy: -86.517044 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: 3.026 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -213.382239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.382239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.356677 (E_RNA) where: Base-Base interactions energy: -115.054 where: short stacking energy: -33.610 Base-Backbone interact. energy: -0.389 local terms energy: -98.914178 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -414.859356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.859356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178509 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -125.758 Base-Backbone interact. energy: -2.072 local terms energy: -146.248735 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -427.903956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.903956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938919 (E_RNA) where: Base-Base interactions energy: -295.228 where: short stacking energy: -122.891 Base-Backbone interact. energy: -1.984 local terms energy: -130.726607 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -417.827501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.827501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.845058 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -120.681 Base-Backbone interact. energy: -1.100 local terms energy: -133.875914 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -374.588559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.588559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044392 (E_RNA) where: Base-Base interactions energy: -248.679 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.412 local terms energy: -125.953297 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.363 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -375.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.787536 (E_RNA) where: Base-Base interactions energy: -253.727 where: short stacking energy: -103.172 Base-Backbone interact. energy: -1.080 local terms energy: -120.980959 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -336.476372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.476372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.570629 (E_RNA) where: Base-Base interactions energy: -226.187 where: short stacking energy: -100.798 Base-Backbone interact. energy: -0.083 local terms energy: -110.300153 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -31.554 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -274.912100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.912100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.980664 (E_RNA) where: Base-Base interactions energy: -167.886 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.587 local terms energy: -106.507464 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -295.872109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.872109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.011207 (E_RNA) where: Base-Base interactions energy: -191.077 where: short stacking energy: -74.750 Base-Backbone interact. energy: 0.935 local terms energy: -105.869376 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -18.149 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -267.516686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.516686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.582933 (E_RNA) where: Base-Base interactions energy: -174.308 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.413 local terms energy: -92.862276 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -10.164 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -243.918898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.097499 (E_RNA) where: Base-Base interactions energy: -147.490 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.854 local terms energy: -95.753248 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -11.685 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -425.277033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.277033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.473526 (E_RNA) where: Base-Base interactions energy: -278.104 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.540 local terms energy: -146.829746 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -407.917876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.917876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.055551 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.987 local terms energy: -145.301802 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -413.247359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.420289 (E_RNA) where: Base-Base interactions energy: -283.441 where: short stacking energy: -127.177 Base-Backbone interact. energy: -0.366 local terms energy: -129.613395 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -383.914352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.914352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.997309 (E_RNA) where: Base-Base interactions energy: -259.309 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.132 local terms energy: -124.556358 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -378.620600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.620600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687174 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.600 local terms energy: -120.147302 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -29.980 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: 122 Temperature: 1.150000 Total energy: -350.121417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.121417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.241102 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.281 local terms energy: -119.911945 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -30.066 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -291.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.930366 (E_RNA) where: Base-Base interactions energy: -175.982 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.245 local terms energy: -115.703227 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -224.857763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.857763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916348 (E_RNA) where: Base-Base interactions energy: -110.733 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.690 local terms energy: -113.492787 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -16.989 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -229.469520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.469520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.571872 (E_RNA) where: Base-Base interactions energy: -130.929 where: short stacking energy: -43.692 Base-Backbone interact. energy: 2.002 local terms energy: -100.645266 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -11.453 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -212.441974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.441974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.620181 (E_RNA) where: Base-Base interactions energy: -132.910 where: short stacking energy: -55.808 Base-Backbone interact. energy: 2.067 local terms energy: -81.776611 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -413.383382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.383382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.383382 (E_RNA) where: Base-Base interactions energy: -283.992 where: short stacking energy: -121.019 Base-Backbone interact. energy: -1.110 local terms energy: -128.281026 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -415.140289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.140289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.371768 (E_RNA) where: Base-Base interactions energy: -280.373 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.113 local terms energy: -134.885597 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -401.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.223300 (E_RNA) where: Base-Base interactions energy: -266.644 where: short stacking energy: -126.730 Base-Backbone interact. energy: 0.816 local terms energy: -135.394472 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.537 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: 123 Temperature: 1.050000 Total energy: -388.996149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.996149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.037766 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.253 local terms energy: -138.021117 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -35.800 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: 123 Temperature: 1.100000 Total energy: -373.654490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.654490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.705723 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.773 local terms energy: -114.692109 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -363.391798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.391798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555685 (E_RNA) where: Base-Base interactions energy: -251.733 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.588 local terms energy: -111.235234 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -295.883846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.883846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.960445 (E_RNA) where: Base-Base interactions energy: -187.273 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.211 local terms energy: -108.476683 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -20.035 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -229.945783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208687 (E_RNA) where: Base-Base interactions energy: -145.194 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.370 local terms energy: -84.644750 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -6.263 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -225.198446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.198446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.350297 (E_RNA) where: Base-Base interactions energy: -131.486 where: short stacking energy: -66.105 Base-Backbone interact. energy: 3.297 local terms energy: -97.161133 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -15.571 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: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -230.186666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.186666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.518502 (E_RNA) where: Base-Base interactions energy: -132.423 where: short stacking energy: -54.776 Base-Backbone interact. energy: 0.475 local terms energy: -98.570643 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -14.011 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -434.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146119 (E_RNA) where: Base-Base interactions energy: -289.950 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.046 local terms energy: -144.149470 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -422.229833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.229833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.229833 (E_RNA) where: Base-Base interactions energy: -280.914 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.262 local terms energy: -141.053187 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -389.327942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.327942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.362872 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.182 local terms energy: -133.728696 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -404.103573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.103573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.232657 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.328 local terms energy: -137.599718 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -371.553855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.553855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654093 (E_RNA) where: Base-Base interactions energy: -244.934 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.991 local terms energy: -125.729173 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -358.062065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.062065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459129 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -106.824 Base-Backbone interact. energy: 0.699 local terms energy: -119.852339 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -28.456 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -286.273145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.273145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.291854 (E_RNA) where: Base-Base interactions energy: -175.149 where: short stacking energy: -80.758 Base-Backbone interact. energy: 0.772 local terms energy: -111.914421 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -22.612 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -252.736916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.736916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.114087 (E_RNA) where: Base-Base interactions energy: -159.421 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.217 local terms energy: -93.476123 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -5.337 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -250.455911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.573969 (E_RNA) where: Base-Base interactions energy: -155.110 where: short stacking energy: -64.659 Base-Backbone interact. energy: -1.224 local terms energy: -94.239834 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -10.857 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -222.606602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.771607 (E_RNA) where: Base-Base interactions energy: -132.219 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.312 local terms energy: -90.241074 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -441.148710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.148710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.234446 (E_RNA) where: Base-Base interactions energy: -289.296 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.769 local terms energy: -151.169366 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -413.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.908450 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.070 local terms energy: -143.262785 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.417 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: 125 Temperature: 1.000000 Total energy: -381.747768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.877705 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -111.110 Base-Backbone interact. energy: 0.637 local terms energy: -123.921196 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -396.756513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.756513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.910793 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -109.447 Base-Backbone interact. energy: -0.707 local terms energy: -136.110189 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -377.040004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.040004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.065525 (E_RNA) where: Base-Base interactions energy: -251.785 where: short stacking energy: -102.855 Base-Backbone interact. energy: -1.441 local terms energy: -123.839947 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -285.297765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551416 (E_RNA) where: Base-Base interactions energy: -178.636 where: short stacking energy: -80.074 Base-Backbone interact. energy: -0.410 local terms energy: -106.505245 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -18.863 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -342.361365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.361365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.586960 (E_RNA) where: Base-Base interactions energy: -240.863 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.071 local terms energy: -101.652617 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -264.725638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.725638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.725638 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.334 local terms energy: -98.518599 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -237.520128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.520128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.717720 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.507 local terms energy: -85.548881 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -14.889 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -217.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.167730 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -58.330 Base-Backbone interact. energy: 0.424 local terms energy: -84.111365 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -426.227338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.227338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.533560 (E_RNA) where: Base-Base interactions energy: -276.272 where: short stacking energy: -120.566 Base-Backbone interact. energy: -1.791 local terms energy: -148.470130 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -414.611877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.611877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.785172 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.959 local terms energy: -134.802395 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -33.535 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -402.204529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.204529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.204529 (E_RNA) where: Base-Base interactions energy: -259.820 where: short stacking energy: -109.354 Base-Backbone interact. energy: 0.409 local terms energy: -142.793816 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: -0.000 (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: 126 Temperature: 1.050000 Total energy: -340.663610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.663610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.778454 (E_RNA) where: Base-Base interactions energy: -213.289 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.359 local terms energy: -127.129927 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -337.578521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.578521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.675941 (E_RNA) where: Base-Base interactions energy: -221.407 where: short stacking energy: -84.665 Base-Backbone interact. energy: 1.031 local terms energy: -117.299700 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -290.149800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.149800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.149800 (E_RNA) where: Base-Base interactions energy: -187.274 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.766 local terms energy: -102.110045 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: -0.000 (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: 126 Temperature: 1.200000 Total energy: -343.594254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.594254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.053616 (E_RNA) where: Base-Base interactions energy: -233.651 where: short stacking energy: -100.852 Base-Backbone interact. energy: 1.737 local terms energy: -112.139651 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -271.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.681827 (E_RNA) where: Base-Base interactions energy: -177.142 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.709 local terms energy: -93.830916 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -14.197 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -230.601190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.601190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.966484 (E_RNA) where: Base-Base interactions energy: -133.425 where: short stacking energy: -70.036 Base-Backbone interact. energy: -1.250 local terms energy: -97.291442 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -225.056677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.056677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.233868 (E_RNA) where: Base-Base interactions energy: -149.036 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.297 local terms energy: -75.900770 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -10.142 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -433.123601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.123601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.193461 (E_RNA) where: Base-Base interactions energy: -289.737 where: short stacking energy: -129.314 Base-Backbone interact. energy: -1.530 local terms energy: -141.925960 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -412.255380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.255380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.354509 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.253 local terms energy: -147.034201 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -382.101359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334887 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.055 local terms energy: -132.289665 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -357.542035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.542035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.542035 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.203 local terms energy: -124.182198 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: -0.000 (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: 127 Temperature: 1.100000 Total energy: -354.245450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.245450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272365 (E_RNA) where: Base-Base interactions energy: -235.452 where: short stacking energy: -101.480 Base-Backbone interact. energy: 0.014 local terms energy: -118.834588 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -29.516 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -367.594831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.594831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.756385 (E_RNA) where: Base-Base interactions energy: -248.987 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.623 local terms energy: -118.145945 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -29.341 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -298.918155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.918155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315021 (E_RNA) where: Base-Base interactions energy: -180.846 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.255 local terms energy: -118.214364 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -280.232946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.305422 (E_RNA) where: Base-Base interactions energy: -186.561 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.092 local terms energy: -93.651617 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -21.405 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -211.603838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.603838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.054287 (E_RNA) where: Base-Base interactions energy: -111.149 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.922 local terms energy: -99.982581 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -13.823 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -237.301725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.301725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.471291 (E_RNA) where: Base-Base interactions energy: -134.548 where: short stacking energy: -55.015 Base-Backbone interact. energy: -2.169 local terms energy: -100.754088 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -417.490304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.490304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.490304 (E_RNA) where: Base-Base interactions energy: -272.329 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.257 local terms energy: -144.904979 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -428.908072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950363 (E_RNA) where: Base-Base interactions energy: -286.248 where: short stacking energy: -125.144 Base-Backbone interact. energy: -1.346 local terms energy: -141.355858 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -41.232 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: 128 Temperature: 1.000000 Total energy: -400.516246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.516246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694039 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -115.379 Base-Backbone interact. energy: 1.458 local terms energy: -141.524361 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -392.355658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.355658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.943977 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.025 local terms energy: -132.943670 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -362.938857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.938857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212399 (E_RNA) where: Base-Base interactions energy: -238.943 where: short stacking energy: -104.487 Base-Backbone interact. energy: -1.788 local terms energy: -122.482265 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -335.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697038 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.042 local terms energy: -109.109860 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -263.876254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.876254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.164661 (E_RNA) where: Base-Base interactions energy: -166.353 where: short stacking energy: -65.430 Base-Backbone interact. energy: 0.156 local terms energy: -97.968452 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -9.017 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -292.009190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240275 (E_RNA) where: Base-Base interactions energy: -194.344 where: short stacking energy: -86.135 Base-Backbone interact. energy: -1.964 local terms energy: -95.932623 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -15.020 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -205.752619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.752619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.947024 (E_RNA) where: Base-Base interactions energy: -120.923 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.065 local terms energy: -84.958986 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -0.225 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -242.760074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.817030 (E_RNA) where: Base-Base interactions energy: -146.971 where: short stacking energy: -62.732 Base-Backbone interact. energy: 0.229 local terms energy: -96.074835 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -10.943 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -407.396470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.396470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.535404 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.211 local terms energy: -139.352691 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -31.316 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: 129 Temperature: 0.950000 Total energy: -421.308542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.308542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.586738 (E_RNA) where: Base-Base interactions energy: -289.215 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.963 local terms energy: -131.408513 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -401.738780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.738780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820305 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -116.917 Base-Backbone interact. energy: 0.080 local terms energy: -131.113034 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -35.456 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -377.410437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.410437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.467263 (E_RNA) where: Base-Base interactions energy: -247.905 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.275 local terms energy: -129.286943 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.802 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: 129 Temperature: 1.100000 Total energy: -374.951036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.951036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.034863 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.773 local terms energy: -129.958752 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -323.490698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.499377 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.394 local terms energy: -108.870018 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -263.060614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.060614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.115565 (E_RNA) where: Base-Base interactions energy: -170.974 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.635 local terms energy: -91.506983 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -285.383488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.383488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.750321 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -70.365 Base-Backbone interact. energy: -0.228 local terms energy: -114.895530 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -22.863 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -232.748511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.748511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.901014 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.697 local terms energy: -97.945357 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -8.996 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -224.537777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.948183 (E_RNA) where: Base-Base interactions energy: -148.580 where: short stacking energy: -54.655 Base-Backbone interact. energy: -0.097 local terms energy: -76.270853 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -431.357589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.357589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.461956 (E_RNA) where: Base-Base interactions energy: -287.955 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.614 local terms energy: -142.893501 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -410.015746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.015746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.019144 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -114.661 Base-Backbone interact. energy: -2.022 local terms energy: -138.398366 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -35.308 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: 130 Temperature: 1.000000 Total energy: -419.246092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.246092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.380356 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.664 local terms energy: -143.065712 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -39.617 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -389.190957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.333153 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.207 local terms energy: -131.198534 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.609 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -373.564022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.564022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785497 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.288 local terms energy: -121.059415 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -31.419 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -335.729783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.729783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.969055 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.259 local terms energy: -115.295116 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -272.583100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.583100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.624091 (E_RNA) where: Base-Base interactions energy: -163.023 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.801 local terms energy: -108.799725 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -287.049794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.049794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.572210 (E_RNA) where: Base-Base interactions energy: -185.657 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.140 local terms energy: -101.775190 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -13.583 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -214.442139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.442139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.683440 (E_RNA) where: Base-Base interactions energy: -136.750 where: short stacking energy: -57.614 Base-Backbone interact. energy: -1.438 local terms energy: -76.495070 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -4.544 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -204.940897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.700234 (E_RNA) where: Base-Base interactions energy: -119.021 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.932 local terms energy: -85.747236 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.759 (S_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: 131 Temperature: 0.900000 Total energy: -425.126176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.126176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.293186 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.124 local terms energy: -144.540400 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -409.950949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.950949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.965414 (E_RNA) where: Base-Base interactions energy: -279.970 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.433 local terms energy: -129.562650 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -400.645530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.645530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.720176 (E_RNA) where: Base-Base interactions energy: -272.448 where: short stacking energy: -102.896 Base-Backbone interact. energy: -1.641 local terms energy: -126.630857 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -34.198 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: 131 Temperature: 1.050000 Total energy: -398.084177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.084177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.103410 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -117.959 Base-Backbone interact. energy: -1.714 local terms energy: -128.535348 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -36.387 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -369.793959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.978333 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -104.689 Base-Backbone interact. energy: -1.911 local terms energy: -132.587167 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -323.556738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.671624 (E_RNA) where: Base-Base interactions energy: -201.031 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.317 local terms energy: -122.324023 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -27.943 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -281.256668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.256668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.290902 (E_RNA) where: Base-Base interactions energy: -167.255 where: short stacking energy: -65.210 Base-Backbone interact. energy: 0.141 local terms energy: -114.177413 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -14.849 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -303.687160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.687160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148427 (E_RNA) where: Base-Base interactions energy: -195.380 where: short stacking energy: -80.942 Base-Backbone interact. energy: 1.734 local terms energy: -110.502508 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -18.931 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -244.673910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.673910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.782331 (E_RNA) where: Base-Base interactions energy: -137.328 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.264 local terms energy: -107.190181 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -11.422 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -221.318889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.318889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.548887 (E_RNA) where: Base-Base interactions energy: -128.481 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.424 local terms energy: -92.643752 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -420.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.950306 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -121.344 Base-Backbone interact. energy: -1.153 local terms energy: -141.307229 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -41.180 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -402.150009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.152261 (E_RNA) where: Base-Base interactions energy: -278.281 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.895 local terms energy: -122.976511 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -31.304 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -394.273239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.273239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512910 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.206 local terms energy: -132.050326 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.357 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: 132 Temperature: 1.050000 Total energy: -404.090062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.090062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.112422 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.147 local terms energy: -143.109069 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.213 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -366.474628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.474628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.607976 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.132 local terms energy: -119.216826 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -313.555837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.883461 (E_RNA) where: Base-Base interactions energy: -207.387 where: short stacking energy: -88.481 Base-Backbone interact. energy: -1.612 local terms energy: -104.883600 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -22.344 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -306.733729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.733729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865064 (E_RNA) where: Base-Base interactions energy: -204.463 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.320 local terms energy: -102.082172 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -21.813 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -270.023137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.023137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353636 (E_RNA) where: Base-Base interactions energy: -180.641 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.676 local terms energy: -89.036138 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -13.895 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -235.040336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.040336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.046164 (E_RNA) where: Base-Base interactions energy: -150.493 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.946 local terms energy: -83.607070 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -8.748 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -197.051104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.051104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.645778 (E_RNA) where: Base-Base interactions energy: -107.625 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.328 local terms energy: -90.692305 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 1.595 (S_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: 133 Temperature: 0.900000 Total energy: -430.918078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.918078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.927614 (E_RNA) where: Base-Base interactions energy: -286.844 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.044 local terms energy: -144.038693 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -416.657349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.657349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.766764 (E_RNA) where: Base-Base interactions energy: -283.703 where: short stacking energy: -109.611 Base-Backbone interact. energy: 0.577 local terms energy: -133.640741 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -415.750489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.750489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.815170 (E_RNA) where: Base-Base interactions energy: -274.323 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.104 local terms energy: -141.388299 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -382.937198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.199530 (E_RNA) where: Base-Base interactions energy: -249.127 where: short stacking energy: -105.658 Base-Backbone interact. energy: 0.579 local terms energy: -134.651644 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -364.295083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.295083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.388482 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.278 local terms energy: -114.015514 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -337.182779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.182779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317760 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -88.120 Base-Backbone interact. energy: 0.495 local terms energy: -117.186674 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -321.843699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.843699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.413182 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -82.438 Base-Backbone interact. energy: 1.375 local terms energy: -116.227660 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -20.740 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -262.272380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.272380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.312161 (E_RNA) where: Base-Base interactions energy: -155.231 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.235 local terms energy: -106.846575 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -18.878 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -224.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356905 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -52.811 Base-Backbone interact. energy: -1.009 local terms energy: -87.386014 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -11.360 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -193.136959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.136959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.044950 (E_RNA) where: Base-Base interactions energy: -113.284 where: short stacking energy: -59.124 Base-Backbone interact. energy: 0.522 local terms energy: -83.282677 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -415.000777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.000777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.204471 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -116.867 Base-Backbone interact. energy: -2.587 local terms energy: -138.925380 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -30.395 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -411.909371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.909371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.020799 (E_RNA) where: Base-Base interactions energy: -268.438 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.465 local terms energy: -143.117813 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -414.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.507046 (E_RNA) where: Base-Base interactions energy: -278.571 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.109 local terms energy: -135.827686 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -375.348247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.348247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.348247 (E_RNA) where: Base-Base interactions energy: -253.222 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.527 local terms energy: -121.598459 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -366.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.806976 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.280 local terms energy: -120.605583 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -27.047 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -344.685366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.685366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.714590 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.875 local terms energy: -114.261822 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -331.002932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.002932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.033773 (E_RNA) where: Base-Base interactions energy: -220.472 where: short stacking energy: -93.286 Base-Backbone interact. energy: -1.674 local terms energy: -108.887210 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -24.572 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -302.398128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.398128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.398128 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.970 local terms energy: -106.183375 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -252.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.297384 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -64.445 Base-Backbone interact. energy: -0.624 local terms energy: -106.803297 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -15.641 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -205.770419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.770419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.085446 (E_RNA) where: Base-Base interactions energy: -120.644 where: short stacking energy: -47.969 Base-Backbone interact. energy: 0.072 local terms energy: -85.513735 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -415.039184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.039184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.092819 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.132 local terms energy: -137.206497 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -37.699 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -415.483491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.483491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.555747 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -115.703 Base-Backbone interact. energy: -0.104 local terms energy: -135.907590 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -406.724954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.724954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.743769 (E_RNA) where: Base-Base interactions energy: -278.955 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.355 local terms energy: -127.433783 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -399.810244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.830588 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.156 local terms energy: -135.622370 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -32.119 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: 135 Temperature: 1.100000 Total energy: -372.061959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.068749 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -90.592 Base-Backbone interact. energy: -0.342 local terms energy: -126.382409 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -364.003108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.003108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.012067 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -98.888 Base-Backbone interact. energy: -0.354 local terms energy: -127.811751 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -312.737884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.737884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.770127 (E_RNA) where: Base-Base interactions energy: -206.666 where: short stacking energy: -72.327 Base-Backbone interact. energy: -2.448 local terms energy: -103.656905 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -18.557 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -293.869505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.488481 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.288 local terms energy: -104.473045 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -19.666 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -231.519371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.519371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.676407 (E_RNA) where: Base-Base interactions energy: -137.620 where: short stacking energy: -73.643 Base-Backbone interact. energy: 2.592 local terms energy: -96.648676 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -19.729 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -219.158859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.279043 (E_RNA) where: Base-Base interactions energy: -120.236 where: short stacking energy: -51.400 Base-Backbone interact. energy: -0.237 local terms energy: -98.806422 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -3.795 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -424.899347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.899347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.043647 (E_RNA) where: Base-Base interactions energy: -280.615 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.149 local terms energy: -144.279006 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -427.041846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.048839 (E_RNA) where: Base-Base interactions energy: -276.782 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.009 local terms energy: -150.257969 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -34.573 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: 136 Temperature: 1.000000 Total energy: -417.637198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.730996 (E_RNA) where: Base-Base interactions energy: -282.240 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.213 local terms energy: -135.278314 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -401.809580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.809580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.814431 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -119.724 Base-Backbone interact. energy: -0.193 local terms energy: -126.549805 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -377.070952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.070952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.186229 (E_RNA) where: Base-Base interactions energy: -250.982 where: short stacking energy: -100.732 Base-Backbone interact. energy: -0.155 local terms energy: -126.049555 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -26.671 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: 136 Temperature: 1.150000 Total energy: -357.240620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370617 (E_RNA) where: Base-Base interactions energy: -238.779 where: short stacking energy: -100.957 Base-Backbone interact. energy: 2.214 local terms energy: -120.805614 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -31.464 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -283.178181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.178181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.263420 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -71.797 Base-Backbone interact. energy: 1.645 local terms energy: -105.299707 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -278.106766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.106766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159025 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.431 local terms energy: -95.251236 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -17.402 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -226.446756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.446756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.492887 (E_RNA) where: Base-Base interactions energy: -132.458 where: short stacking energy: -52.517 Base-Backbone interact. energy: 0.454 local terms energy: -94.488249 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -4.572 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -228.202930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.202930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318353 (E_RNA) where: Base-Base interactions energy: -153.640 where: short stacking energy: -49.614 Base-Backbone interact. energy: -1.245 local terms energy: -73.433182 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -424.030535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.030535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.089841 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -117.017 Base-Backbone interact. energy: 0.381 local terms energy: -137.908040 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.831 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: 137 Temperature: 0.950000 Total energy: -410.499511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.499511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539553 (E_RNA) where: Base-Base interactions energy: -268.087 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.142 local terms energy: -142.309934 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -400.045761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.045761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.045761 (E_RNA) where: Base-Base interactions energy: -272.806 where: short stacking energy: -115.729 Base-Backbone interact. energy: -1.459 local terms energy: -125.781046 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -401.163097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.163097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.163097 (E_RNA) where: Base-Base interactions energy: -271.075 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.013 local terms energy: -130.075320 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.100000 Total energy: -384.570069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.570069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.784589 (E_RNA) where: Base-Base interactions energy: -254.574 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.332 local terms energy: -129.879032 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -33.388 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -349.459331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.459331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.534908 (E_RNA) where: Base-Base interactions energy: -238.498 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.462 local terms energy: -110.575483 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -264.927598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.927598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.025649 (E_RNA) where: Base-Base interactions energy: -166.058 where: short stacking energy: -72.602 Base-Backbone interact. energy: 0.577 local terms energy: -99.545233 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -247.476627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.497970 (E_RNA) where: Base-Base interactions energy: -150.453 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.366 local terms energy: -96.678787 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -5.208 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -227.455969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708757 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -64.526 Base-Backbone interact. energy: -0.845 local terms energy: -87.476947 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -10.465 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -239.524303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.524303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.618797 (E_RNA) where: Base-Base interactions energy: -155.360 where: short stacking energy: -68.735 Base-Backbone interact. energy: 2.892 local terms energy: -87.151023 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -432.282238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.282238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329178 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.763 local terms energy: -143.693778 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.319 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: 138 Temperature: 0.950000 Total energy: -399.282404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.282404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.370667 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.076 local terms energy: -130.887561 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -387.875579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875579 (E_RNA) where: Base-Base interactions energy: -260.211 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.184 local terms energy: -127.480586 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -378.916768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.916768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.000934 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.264 local terms energy: -132.081171 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -379.269589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.269589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.368599 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.884 local terms energy: -123.215949 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -334.430883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.430883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.561995 (E_RNA) where: Base-Base interactions energy: -222.058 where: short stacking energy: -99.967 Base-Backbone interact. energy: 0.407 local terms energy: -112.911591 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -25.976 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -277.280357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.280357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.329717 (E_RNA) where: Base-Base interactions energy: -179.617 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.340 local terms energy: -97.372696 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -240.683595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.683595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.097874 (E_RNA) where: Base-Base interactions energy: -139.797 where: short stacking energy: -71.215 Base-Backbone interact. energy: 1.069 local terms energy: -102.369951 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -15.747 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -230.335195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.335195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.384754 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -60.908 Base-Backbone interact. energy: -0.402 local terms energy: -90.730818 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -12.586 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -235.469886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.469886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.608720 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -62.217 Base-Backbone interact. energy: 2.697 local terms energy: -87.675810 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -6.607 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -422.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.756487 (E_RNA) where: Base-Base interactions energy: -286.564 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.152 local terms energy: -136.040447 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -422.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.818113 (E_RNA) where: Base-Base interactions energy: -278.364 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.354 local terms energy: -144.099984 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -34.052 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -378.996379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029325 (E_RNA) where: Base-Base interactions energy: -264.519 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.464 local terms energy: -114.046245 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -373.959772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.109218 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -115.794 Base-Backbone interact. energy: 0.765 local terms energy: -124.513974 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -31.519 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -387.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.599168 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.031 local terms energy: -134.919289 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -357.285376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.285376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.483985 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.125 local terms energy: -116.362236 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -30.540 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -263.807470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.988811 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -73.982 Base-Backbone interact. energy: 0.302 local terms energy: -97.395635 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -12.147 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -236.809692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.915473 (E_RNA) where: Base-Base interactions energy: -147.495 where: short stacking energy: -55.866 Base-Backbone interact. energy: -0.402 local terms energy: -89.018373 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -10.881 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -244.233081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.233081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410340 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -73.009 Base-Backbone interact. energy: -1.127 local terms energy: -97.768564 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -14.348 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -250.919267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.919267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999772 (E_RNA) where: Base-Base interactions energy: -146.732 where: short stacking energy: -60.128 Base-Backbone interact. energy: 0.105 local terms energy: -104.373145 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -13.563 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -428.322825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.346815 (E_RNA) where: Base-Base interactions energy: -291.349 where: short stacking energy: -118.451 Base-Backbone interact. energy: -1.170 local terms energy: -135.828070 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -34.399 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: 140 Temperature: 0.950000 Total energy: -418.247010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.247010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.345456 (E_RNA) where: Base-Base interactions energy: -281.371 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.142 local terms energy: -136.832609 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -406.180134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.180134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.354324 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.620 local terms energy: -139.806585 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.544 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: 140 Temperature: 1.050000 Total energy: -390.083936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.096756 (E_RNA) where: Base-Base interactions energy: -269.618 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.487 local terms energy: -119.992365 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -379.026821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.026821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.427301 (E_RNA) where: Base-Base interactions energy: -248.441 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.458 local terms energy: -130.528330 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -37.635 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -367.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.198460 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.018 local terms energy: -124.371785 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -244.366608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.366608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.366608 (E_RNA) where: Base-Base interactions energy: -150.536 where: short stacking energy: -62.210 Base-Backbone interact. energy: 0.596 local terms energy: -94.426549 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -12.682 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -274.445457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.445457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.730588 (E_RNA) where: Base-Base interactions energy: -173.033 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.358 local terms energy: -101.339676 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -12.790 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -273.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.713472 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.930 local terms energy: -98.555971 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -19.923 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -230.190174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.190174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208915 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -55.589 Base-Backbone interact. energy: 1.568 local terms energy: -91.667818 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -421.459898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.459898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.670403 (E_RNA) where: Base-Base interactions energy: -290.875 where: short stacking energy: -111.053 Base-Backbone interact. energy: -1.218 local terms energy: -129.577420 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -406.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.964480 (E_RNA) where: Base-Base interactions energy: -271.909 where: short stacking energy: -122.670 Base-Backbone interact. energy: -0.024 local terms energy: -135.031343 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -32.481 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -419.207837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.207837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.290872 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.015 local terms energy: -145.020067 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -355.291157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.291157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317929 (E_RNA) where: Base-Base interactions energy: -230.386 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.845 local terms energy: -124.087012 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -30.974 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -344.282456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.282456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.340046 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -98.039 Base-Backbone interact. energy: -1.404 local terms energy: -115.935428 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -26.077 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -361.043182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.043182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.107665 (E_RNA) where: Base-Base interactions energy: -240.744 where: short stacking energy: -105.928 Base-Backbone interact. energy: -0.528 local terms energy: -119.834880 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -30.278 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -246.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.280489 (E_RNA) where: Base-Base interactions energy: -158.362 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.150 local terms energy: -88.768537 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -8.209 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -269.626421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.626421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.678402 (E_RNA) where: Base-Base interactions energy: -164.431 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.245 local terms energy: -105.002823 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -20.047 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -239.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.917366 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -65.570 Base-Backbone interact. energy: -0.461 local terms energy: -79.724741 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -4.978 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -250.083944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.083944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.083944 (E_RNA) where: Base-Base interactions energy: -160.524 where: short stacking energy: -66.587 Base-Backbone interact. energy: -0.063 local terms energy: -89.496804 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -410.337055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.337055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.412057 (E_RNA) where: Base-Base interactions energy: -282.221 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.074 local terms energy: -128.116978 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -416.751984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.751984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.767965 (E_RNA) where: Base-Base interactions energy: -278.881 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.818 local terms energy: -137.068565 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -408.977732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.977732 (E_RNA) where: Base-Base interactions energy: -274.090 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.124 local terms energy: -134.763050 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -381.507151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.507151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.757050 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -113.093 Base-Backbone interact. energy: 0.046 local terms energy: -135.200372 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -34.657 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: 142 Temperature: 1.100000 Total energy: -355.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.789895 (E_RNA) where: Base-Base interactions energy: -230.534 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.062 local terms energy: -125.193284 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -358.941271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.069628 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -98.726 Base-Backbone interact. energy: -1.261 local terms energy: -119.766826 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -26.470 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -270.298418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.683352 (E_RNA) where: Base-Base interactions energy: -174.973 where: short stacking energy: -79.008 Base-Backbone interact. energy: 1.171 local terms energy: -97.880834 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -262.371549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.371549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.836061 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.121 local terms energy: -95.377114 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -16.812 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -247.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.758585 (E_RNA) where: Base-Base interactions energy: -147.841 where: short stacking energy: -62.203 Base-Backbone interact. energy: 0.008 local terms energy: -99.925329 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -15.106 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -214.429924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.429924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.551454 (E_RNA) where: Base-Base interactions energy: -127.567 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.343 local terms energy: -86.641885 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -10.011 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: 143 Temperature: 0.900000 Total energy: -425.220727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.220727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.222519 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.070 local terms energy: -139.189301 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -33.327 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: 143 Temperature: 0.950000 Total energy: -422.489188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.489188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.740189 (E_RNA) where: Base-Base interactions energy: -285.470 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.675 local terms energy: -136.595549 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -39.018 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -409.939646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.939646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.443769 (E_RNA) where: Base-Base interactions energy: -282.701 where: short stacking energy: -110.561 Base-Backbone interact. energy: 0.898 local terms energy: -128.640260 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -31.184 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -395.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.554349 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.198 local terms energy: -135.871680 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -377.368441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.368441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.446148 (E_RNA) where: Base-Base interactions energy: -251.049 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.787 local terms energy: -125.609541 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -366.049075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.049075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.413217 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -99.806 Base-Backbone interact. energy: -1.030 local terms energy: -120.944631 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -246.261250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.261250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.459538 (E_RNA) where: Base-Base interactions energy: -150.908 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.142 local terms energy: -98.409617 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -242.127404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.233843 (E_RNA) where: Base-Base interactions energy: -144.931 where: short stacking energy: -61.005 Base-Backbone interact. energy: 1.286 local terms energy: -98.588609 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -7.489 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -227.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.101979 (E_RNA) where: Base-Base interactions energy: -136.539 where: short stacking energy: -59.929 Base-Backbone interact. energy: 1.026 local terms energy: -92.589688 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -11.247 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: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -216.134196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.134196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551799 (E_RNA) where: Base-Base interactions energy: -130.931 where: short stacking energy: -54.436 Base-Backbone interact. energy: -0.171 local terms energy: -85.449385 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -424.522078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.522078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.522078 (E_RNA) where: Base-Base interactions energy: -280.879 where: short stacking energy: -114.996 Base-Backbone interact. energy: -1.147 local terms energy: -142.496941 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: -0.000 (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: 144 Temperature: 0.950000 Total energy: -413.007760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.007760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.106303 (E_RNA) where: Base-Base interactions energy: -284.880 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.188 local terms energy: -128.039192 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -404.970460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.970460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.098162 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.061 local terms energy: -133.900155 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -33.626 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: 144 Temperature: 1.050000 Total energy: -398.168738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.168738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.187781 (E_RNA) where: Base-Base interactions energy: -274.556 where: short stacking energy: -115.828 Base-Backbone interact. energy: 1.612 local terms energy: -125.243008 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -33.054 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: 144 Temperature: 1.100000 Total energy: -386.441635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.441635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539610 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -98.266 Base-Backbone interact. energy: -2.005 local terms energy: -133.033201 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -36.567 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: 144 Temperature: 1.150000 Total energy: -366.753599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.958965 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.048 local terms energy: -114.376443 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -29.199 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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -232.365725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.365725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.668690 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.527 local terms energy: -84.736991 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -9.076 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -232.604977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.604977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.318155 (E_RNA) where: Base-Base interactions energy: -138.034 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.540 local terms energy: -95.744805 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -251.177905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.177905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.297026 (E_RNA) where: Base-Base interactions energy: -157.761 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.346 local terms energy: -93.190255 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -1.963 tors. eta vs tors. theta energy: -18.957 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -263.072281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.355684 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.436 local terms energy: -99.794430 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -415.164543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.164543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.191531 (E_RNA) where: Base-Base interactions energy: -279.096 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.674 local terms energy: -135.421256 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -39.450 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -415.138442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.138442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.188706 (E_RNA) where: Base-Base interactions energy: -268.327 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.334 local terms energy: -146.527596 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -391.135624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.135624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.135624 (E_RNA) where: Base-Base interactions energy: -260.346 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.661 local terms energy: -130.128248 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: -0.000 (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: 145 Temperature: 1.050000 Total energy: -407.654053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.654053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.762896 (E_RNA) where: Base-Base interactions energy: -272.049 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.096 local terms energy: -135.617640 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -353.283587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.283587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.631383 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -99.294 Base-Backbone interact. energy: 2.378 local terms energy: -111.084489 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -30.148 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -377.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.646306 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -97.210 Base-Backbone interact. energy: -0.312 local terms energy: -128.067146 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -32.703 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -272.131810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172095 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.145 local terms energy: -104.954291 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -246.168148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.168148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.355939 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.651 local terms energy: -103.457544 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -213.956212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972953 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -61.158 Base-Backbone interact. energy: 0.783 local terms energy: -103.783686 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -209.226122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.226122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.314927 (E_RNA) where: Base-Base interactions energy: -113.361 where: short stacking energy: -47.651 Base-Backbone interact. energy: -1.779 local terms energy: -94.174576 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -421.158047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.309179 (E_RNA) where: Base-Base interactions energy: -285.491 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.142 local terms energy: -135.676157 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -28.463 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -416.599821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.599821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.604679 (E_RNA) where: Base-Base interactions energy: -285.879 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.142 local terms energy: -130.582964 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -400.619033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.624925 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.431 local terms energy: -133.516920 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -39.233 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: 146 Temperature: 1.050000 Total energy: -388.486877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.486877 (E_RNA) where: Base-Base interactions energy: -261.168 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.279 local terms energy: -127.039666 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: -0.000 (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: 146 Temperature: 1.100000 Total energy: -395.126604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.126604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.126604 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -103.053 Base-Backbone interact. energy: 2.053 local terms energy: -133.372915 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: -0.000 (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: 146 Temperature: 1.150000 Total energy: -372.186794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.186794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.326190 (E_RNA) where: Base-Base interactions energy: -244.236 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.393 local terms energy: -127.696598 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -276.550360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.550360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.608051 (E_RNA) where: Base-Base interactions energy: -171.942 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.866 local terms energy: -103.800485 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -12.165 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -196.086536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.086536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.097057 (E_RNA) where: Base-Base interactions energy: -109.123 where: short stacking energy: -47.197 Base-Backbone interact. energy: -0.516 local terms energy: -89.457519 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -212.516754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952123 (E_RNA) where: Base-Base interactions energy: -132.047 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.030 local terms energy: -80.875511 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -224.072047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.072047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182984 (E_RNA) where: Base-Base interactions energy: -136.621 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.334 local terms energy: -87.227971 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -432.949660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.949660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.040076 (E_RNA) where: Base-Base interactions energy: -293.630 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.127 local terms energy: -139.283870 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -417.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.879839 (E_RNA) where: Base-Base interactions energy: -287.121 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.126 local terms energy: -130.633025 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -398.395516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.453311 (E_RNA) where: Base-Base interactions energy: -257.444 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.568 local terms energy: -140.440842 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.270 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -403.607503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.607503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.609778 (E_RNA) where: Base-Base interactions energy: -277.437 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.840 local terms energy: -125.333046 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -37.191 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: 147 Temperature: 1.100000 Total energy: -367.181192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.192480 (E_RNA) where: Base-Base interactions energy: -251.715 where: short stacking energy: -105.530 Base-Backbone interact. energy: -1.196 local terms energy: -114.281349 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -28.776 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -331.445808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504344 (E_RNA) where: Base-Base interactions energy: -213.994 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.014 local terms energy: -117.496292 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -256.012919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.012919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.207141 (E_RNA) where: Base-Base interactions energy: -160.711 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.259 local terms energy: -95.237235 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -13.701 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -224.488650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.488650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.707303 (E_RNA) where: Base-Base interactions energy: -128.276 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.619 local terms energy: -95.812434 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -13.197 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -210.718707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.718707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.736263 (E_RNA) where: Base-Base interactions energy: -126.707 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.784 local terms energy: -83.245170 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -10.412 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -220.185275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.185275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847428 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.335 local terms energy: -87.511202 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -425.575094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.674713 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.594 local terms energy: -148.637947 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -39.628 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -429.051866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.051866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.051866 (E_RNA) where: Base-Base interactions energy: -284.458 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.407 local terms energy: -144.186294 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: -0.000 (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: 148 Temperature: 1.000000 Total energy: -396.297783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.297783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.387977 (E_RNA) where: Base-Base interactions energy: -265.027 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.197 local terms energy: -131.164554 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -31.832 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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -404.880073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.880073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.098895 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -115.227 Base-Backbone interact. energy: -1.790 local terms energy: -136.728576 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -374.163855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.163855 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.080 local terms energy: -124.541249 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: -0.000 (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: 148 Temperature: 1.150000 Total energy: -374.974352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.021173 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.074 local terms energy: -132.365972 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.465 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -300.815243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.890325 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -89.649 Base-Backbone interact. energy: 3.986 local terms energy: -109.427493 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -21.918 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -238.613349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.613349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.348755 (E_RNA) where: Base-Base interactions energy: -150.926 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.992 local terms energy: -87.430667 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -240.218369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.218369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.354735 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -65.938 Base-Backbone interact. energy: 2.352 local terms energy: -90.863402 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -13.677 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -212.247412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.247412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.600153 (E_RNA) where: Base-Base interactions energy: -125.171 where: short stacking energy: -56.826 Base-Backbone interact. energy: -2.541 local terms energy: -84.887630 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -11.575 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -429.292528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.292528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.301564 (E_RNA) where: Base-Base interactions energy: -283.141 where: short stacking energy: -124.866 Base-Backbone interact. energy: -1.470 local terms energy: -144.690303 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -413.923472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.923472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.948532 (E_RNA) where: Base-Base interactions energy: -281.814 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.217 local terms energy: -131.917369 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -39.493 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: 149 Temperature: 1.000000 Total energy: -417.011606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.011606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.120612 (E_RNA) where: Base-Base interactions energy: -282.459 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.632 local terms energy: -134.029990 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.582 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: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -402.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.772986 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.004 local terms energy: -141.231469 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.745 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: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -381.932245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985312 (E_RNA) where: Base-Base interactions energy: -245.267 where: short stacking energy: -100.051 Base-Backbone interact. energy: -1.466 local terms energy: -135.252322 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.050 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: 149 Temperature: 1.150000 Total energy: -370.534356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.534356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.561908 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.648 local terms energy: -122.913179 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -28.521 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -316.627337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.627337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.742844 (E_RNA) where: Base-Base interactions energy: -204.041 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.391 local terms energy: -112.310804 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -270.483719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.483719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.780928 (E_RNA) where: Base-Base interactions energy: -165.138 where: short stacking energy: -74.390 Base-Backbone interact. energy: 0.016 local terms energy: -105.658301 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -14.412 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -198.242369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.242369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.359170 (E_RNA) where: Base-Base interactions energy: -109.257 where: short stacking energy: -45.870 Base-Backbone interact. energy: -0.695 local terms energy: -88.406929 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -1.667 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -213.834194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.834194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.943550 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -53.008 Base-Backbone interact. energy: 0.903 local terms energy: -75.820196 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -418.449854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.449854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.451303 (E_RNA) where: Base-Base interactions energy: -281.077 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.595 local terms energy: -136.779039 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -412.757438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.757438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.907719 (E_RNA) where: Base-Base interactions energy: -274.565 where: short stacking energy: -123.973 Base-Backbone interact. energy: -2.080 local terms energy: -136.263209 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.540 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -404.461029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.461029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.529711 (E_RNA) where: Base-Base interactions energy: -274.380 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.154 local terms energy: -129.995977 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -410.882377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.882377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.024381 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -118.642 Base-Backbone interact. energy: 1.231 local terms energy: -140.571651 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -359.254257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.254257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.315079 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -100.999 Base-Backbone interact. energy: 0.944 local terms energy: -110.224144 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -328.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.675311 (E_RNA) where: Base-Base interactions energy: -207.124 where: short stacking energy: -86.520 Base-Backbone interact. energy: -1.620 local terms energy: -119.931485 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -276.947763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.947763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.523954 (E_RNA) where: Base-Base interactions energy: -171.667 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.160 local terms energy: -105.697037 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -296.001869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.001869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405584 (E_RNA) where: Base-Base interactions energy: -221.283 where: short stacking energy: -68.715 Base-Backbone interact. energy: 0.834 local terms energy: -75.956472 where: bonds (distance) C4'-P energy: -7.445 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -9.867 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -210.826641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.867783 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -55.887 Base-Backbone interact. energy: 0.887 local terms energy: -84.009354 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -11.569 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -196.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.184728 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -58.313 Base-Backbone interact. energy: -0.918 local terms energy: -63.591568 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -409.239618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.239618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.440108 (E_RNA) where: Base-Base interactions energy: -267.742 where: short stacking energy: -116.761 Base-Backbone interact. energy: -1.181 local terms energy: -140.517365 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -419.620793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.620793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.684213 (E_RNA) where: Base-Base interactions energy: -282.696 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.182 local terms energy: -136.805321 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -37.755 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -400.953857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.953857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.180092 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -112.394 Base-Backbone interact. energy: -1.916 local terms energy: -128.853766 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.514 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -373.634195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780312 (E_RNA) where: Base-Base interactions energy: -243.328 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.203 local terms energy: -130.249402 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -32.169 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: 151 Temperature: 1.100000 Total energy: -374.981995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.161454 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.995 local terms energy: -128.569094 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -318.425420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.425420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.432965 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -82.615 Base-Backbone interact. energy: 0.559 local terms energy: -107.767364 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -284.157225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.157225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273749 (E_RNA) where: Base-Base interactions energy: -183.099 where: short stacking energy: -82.891 Base-Backbone interact. energy: 2.011 local terms energy: -103.185781 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -16.133 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -309.120355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.120355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.191051 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.724 local terms energy: -99.525659 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -14.195 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -223.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.777128 (E_RNA) where: Base-Base interactions energy: -121.643 where: short stacking energy: -57.289 Base-Backbone interact. energy: -0.592 local terms energy: -101.541525 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -8.831 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -214.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256057 (E_RNA) where: Base-Base interactions energy: -126.354 where: short stacking energy: -39.724 Base-Backbone interact. energy: -1.088 local terms energy: -86.813563 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: -0.000 (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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -420.068043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.068043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.218999 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.156 local terms energy: -146.384553 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.617 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -423.781287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.781287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.227003 (E_RNA) where: Base-Base interactions energy: -291.192 where: short stacking energy: -117.095 Base-Backbone interact. energy: 0.396 local terms energy: -133.431315 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -35.103 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -384.220659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.220659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.408997 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.039 local terms energy: -133.674778 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -389.947804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.947804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.069497 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -116.208 Base-Backbone interact. energy: -1.493 local terms energy: -123.840607 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -392.375987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.375987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.375987 (E_RNA) where: Base-Base interactions energy: -265.245 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.124 local terms energy: -127.007574 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -0.285 tors. eta vs tors. theta energy: -40.162 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -317.110250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.110250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.396095 (E_RNA) where: Base-Base interactions energy: -197.411 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.212 local terms energy: -119.772753 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -24.008 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -319.879345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056360 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -85.677 Base-Backbone interact. energy: 0.981 local terms energy: -118.571765 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -17.496 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: 152 Temperature: 1.250000 Total energy: -252.402672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.402672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.667470 (E_RNA) where: Base-Base interactions energy: -155.743 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.205 local terms energy: -96.719316 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -15.824 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -211.779675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.779675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779675 (E_RNA) where: Base-Base interactions energy: -129.665 where: short stacking energy: -60.645 Base-Backbone interact. energy: -0.378 local terms energy: -81.737364 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -210.019745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.019745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.019745 (E_RNA) where: Base-Base interactions energy: -120.910 where: short stacking energy: -50.114 Base-Backbone interact. energy: -0.287 local terms energy: -88.822510 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: -0.000 (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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -427.258565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.395996 (E_RNA) where: Base-Base interactions energy: -279.213 where: short stacking energy: -133.369 Base-Backbone interact. energy: 0.654 local terms energy: -148.837676 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -407.993971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.010144 (E_RNA) where: Base-Base interactions energy: -272.035 where: short stacking energy: -118.230 Base-Backbone interact. energy: 0.094 local terms energy: -136.069161 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -407.016197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.016197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.123471 (E_RNA) where: Base-Base interactions energy: -276.016 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.153 local terms energy: -130.954124 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -389.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.900814 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.075 local terms energy: -132.121040 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.138 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: 153 Temperature: 1.100000 Total energy: -381.199166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.199166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208852 (E_RNA) where: Base-Base interactions energy: -261.415 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.262 local terms energy: -119.531301 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -321.417256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.417256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.611626 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -94.438 Base-Backbone interact. energy: 0.231 local terms energy: -115.717566 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -22.515 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -303.067487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.067487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.298132 (E_RNA) where: Base-Base interactions energy: -196.992 where: short stacking energy: -81.725 Base-Backbone interact. energy: -1.693 local terms energy: -104.612909 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -15.764 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -270.634519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.634519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.644861 (E_RNA) where: Base-Base interactions energy: -166.936 where: short stacking energy: -70.136 Base-Backbone interact. energy: -1.712 local terms energy: -101.996770 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -11.859 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: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -211.669210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.785802 (E_RNA) where: Base-Base interactions energy: -122.826 where: short stacking energy: -50.628 Base-Backbone interact. energy: 0.147 local terms energy: -89.106256 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -8.334 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -231.569328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.569328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.016733 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.965 local terms energy: -95.828045 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -418.806939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.806939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.806939 (E_RNA) where: Base-Base interactions energy: -280.063 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.622 local terms energy: -139.366034 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -414.413732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.413732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.422691 (E_RNA) where: Base-Base interactions energy: -280.166 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.089 local terms energy: -134.167454 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -36.295 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -415.007425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.007425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.091096 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.441 local terms energy: -136.258547 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -394.411350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.411350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.419714 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.617 local terms energy: -125.767607 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -34.504 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -387.430621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.430621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.578813 (E_RNA) where: Base-Base interactions energy: -257.277 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.381 local terms energy: -129.921699 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -33.631 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -333.076130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.076130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.173354 (E_RNA) where: Base-Base interactions energy: -217.677 where: short stacking energy: -104.872 Base-Backbone interact. energy: 0.639 local terms energy: -116.135562 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -301.692911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.692911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.922617 (E_RNA) where: Base-Base interactions energy: -199.689 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.211 local terms energy: -102.022651 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -19.079 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -279.307232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.307232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.307232 (E_RNA) where: Base-Base interactions energy: -174.777 where: short stacking energy: -71.954 Base-Backbone interact. energy: -1.912 local terms energy: -102.617407 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -232.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.282013 (E_RNA) where: Base-Base interactions energy: -160.193 where: short stacking energy: -59.445 Base-Backbone interact. energy: 0.137 local terms energy: -72.226081 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -3.833 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -208.048897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.048897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.986285 (E_RNA) where: Base-Base interactions energy: -115.174 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.110 local terms energy: -93.703252 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -409.939396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.939396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.965777 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.042 local terms energy: -132.168362 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -35.456 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: 155 Temperature: 0.950000 Total energy: -408.140867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.140867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.270206 (E_RNA) where: Base-Base interactions energy: -277.205 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.960 local terms energy: -130.104840 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -30.461 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -414.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.405840 (E_RNA) where: Base-Base interactions energy: -278.778 where: short stacking energy: -113.276 Base-Backbone interact. energy: -1.533 local terms energy: -134.095135 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -31.945 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -395.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.066523 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -116.705 Base-Backbone interact. energy: -1.126 local terms energy: -130.609429 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -384.208235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.417373 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.012 local terms energy: -133.531465 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -39.589 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -339.804782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.804782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.804782 (E_RNA) where: Base-Base interactions energy: -221.105 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.084 local terms energy: -118.616075 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -306.522895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.522895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.548417 (E_RNA) where: Base-Base interactions energy: -194.943 where: short stacking energy: -82.754 Base-Backbone interact. energy: -0.318 local terms energy: -111.287482 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -261.849696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.849696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.906101 (E_RNA) where: Base-Base interactions energy: -161.992 where: short stacking energy: -74.690 Base-Backbone interact. energy: -0.681 local terms energy: -99.233023 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -15.769 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -240.194028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.194028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.632902 (E_RNA) where: Base-Base interactions energy: -135.998 where: short stacking energy: -64.494 Base-Backbone interact. energy: -2.174 local terms energy: -102.461129 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -13.489 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -212.674769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.674769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.692812 (E_RNA) where: Base-Base interactions energy: -127.864 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.469 local terms energy: -84.359089 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -400.694020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806857 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -115.422 Base-Backbone interact. energy: 0.116 local terms energy: -137.812236 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -408.427962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.427962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432303 (E_RNA) where: Base-Base interactions energy: -274.246 where: short stacking energy: -105.157 Base-Backbone interact. energy: 0.523 local terms energy: -134.709019 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -30.837 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: 156 Temperature: 1.000000 Total energy: -401.813902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.813902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.922752 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -110.471 Base-Backbone interact. energy: -1.239 local terms energy: -135.193732 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -35.234 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -374.390972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.390972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437379 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.711 local terms energy: -119.006506 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -369.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401260 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.787 local terms energy: -113.199414 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -347.555029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666101 (E_RNA) where: Base-Base interactions energy: -231.589 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.602 local terms energy: -115.474819 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -259.076157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.076157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.076157 (E_RNA) where: Base-Base interactions energy: -177.724 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.490 local terms energy: -80.862572 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: -0.000 (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: 156 Temperature: 1.250000 Total energy: -264.658775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.658775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.020535 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.820 local terms energy: -100.900679 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -13.505 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -251.897794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.897794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.108743 (E_RNA) where: Base-Base interactions energy: -156.083 where: short stacking energy: -58.845 Base-Backbone interact. energy: 0.052 local terms energy: -96.077503 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -12.044 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -215.027481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.027481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039857 (E_RNA) where: Base-Base interactions energy: -118.478 where: short stacking energy: -59.367 Base-Backbone interact. energy: -1.091 local terms energy: -95.471425 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -413.746130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.746130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.857854 (E_RNA) where: Base-Base interactions energy: -271.483 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.168 local terms energy: -142.206725 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -419.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.182993 (E_RNA) where: Base-Base interactions energy: -284.655 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.925 local terms energy: -133.602868 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -36.577 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: 157 Temperature: 1.000000 Total energy: -401.752980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.752980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.826469 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -112.856 Base-Backbone interact. energy: -0.413 local terms energy: -144.072792 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -38.758 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -372.419600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.419600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.513384 (E_RNA) where: Base-Base interactions energy: -255.434 where: short stacking energy: -101.957 Base-Backbone interact. energy: 2.033 local terms energy: -119.112093 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.267 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -393.846327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936884 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -115.522 Base-Backbone interact. energy: 0.787 local terms energy: -135.382005 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -33.991 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -336.396568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.396568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.517785 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -93.396 Base-Backbone interact. energy: 2.371 local terms energy: -117.211282 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -26.143 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -275.252888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.252888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.897816 (E_RNA) where: Base-Base interactions energy: -153.543 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.157 local terms energy: -122.197800 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -25.353 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -284.450145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.450145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716776 (E_RNA) where: Base-Base interactions energy: -174.989 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.743 local terms energy: -108.984568 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -16.370 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -243.525889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.525889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.581429 (E_RNA) where: Base-Base interactions energy: -147.435 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.336 local terms energy: -95.810580 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -11.917 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -231.487904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.487904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.034530 (E_RNA) where: Base-Base interactions energy: -147.373 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.920 local terms energy: -83.741787 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -418.986835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.986835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.016316 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.258 local terms energy: -144.773534 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.356 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: 158 Temperature: 0.950000 Total energy: -417.286859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.286859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.314829 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -115.971 Base-Backbone interact. energy: 0.259 local terms energy: -131.847512 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -31.482 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -410.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.706217 (E_RNA) where: Base-Base interactions energy: -283.766 where: short stacking energy: -116.895 Base-Backbone interact. energy: 1.017 local terms energy: -127.957075 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -32.884 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -389.679906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.765597 (E_RNA) where: Base-Base interactions energy: -268.885 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.279 local terms energy: -120.602004 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -338.242673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382081 (E_RNA) where: Base-Base interactions energy: -227.022 where: short stacking energy: -85.827 Base-Backbone interact. energy: 1.168 local terms energy: -112.528120 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -19.154 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: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -336.656139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.656139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.656139 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -95.610 Base-Backbone interact. energy: -1.543 local terms energy: -106.405743 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -264.520552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.520552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.647539 (E_RNA) where: Base-Base interactions energy: -159.839 where: short stacking energy: -57.480 Base-Backbone interact. energy: 0.188 local terms energy: -104.996236 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -14.555 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -283.302237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.302237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.376263 (E_RNA) where: Base-Base interactions energy: -184.303 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.030 local terms energy: -99.042608 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -21.102 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -251.363973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.363973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.539350 (E_RNA) where: Base-Base interactions energy: -142.060 where: short stacking energy: -60.899 Base-Backbone interact. energy: 0.141 local terms energy: -109.620701 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -13.504 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -220.449229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.449229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.606881 (E_RNA) where: Base-Base interactions energy: -133.846 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.759 local terms energy: -86.002031 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -417.066825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.066825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.101031 (E_RNA) where: Base-Base interactions energy: -269.351 where: short stacking energy: -134.016 Base-Backbone interact. energy: -1.342 local terms energy: -146.408551 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -37.279 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: 159 Temperature: 0.950000 Total energy: -415.539811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.539811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.657923 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -124.778 Base-Backbone interact. energy: 0.038 local terms energy: -147.854737 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.973 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -403.124942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.124942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.264841 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.324 local terms energy: -140.604550 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.909 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -359.823383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.823383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.056266 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.551 local terms energy: -123.574130 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -335.665826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.665826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.679046 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -86.857 Base-Backbone interact. energy: -0.500 local terms energy: -106.532500 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -359.323922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.323922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.503919 (E_RNA) where: Base-Base interactions energy: -241.136 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.420 local terms energy: -117.947461 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -27.530 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -255.813449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.813449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.823710 (E_RNA) where: Base-Base interactions energy: -152.998 where: short stacking energy: -58.061 Base-Backbone interact. energy: 0.710 local terms energy: -103.535788 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -9.899 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -298.942578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177397 (E_RNA) where: Base-Base interactions energy: -202.223 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.082 local terms energy: -96.872308 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -19.530 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -230.163156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163156 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -55.712 Base-Backbone interact. energy: 0.386 local terms energy: -98.551717 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -210.805761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.805761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.941718 (E_RNA) where: Base-Base interactions energy: -120.249 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.446 local terms energy: -90.246783 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -432.632967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.632967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.654691 (E_RNA) where: Base-Base interactions energy: -290.224 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.086 local terms energy: -142.344912 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -402.512794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.512794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.627767 (E_RNA) where: Base-Base interactions energy: -275.575 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.230 local terms energy: -126.823319 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -400.723043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806170 (E_RNA) where: Base-Base interactions energy: -277.173 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.584 local terms energy: -123.049072 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -378.624906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.127302 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.007 local terms energy: -128.324748 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -352.968768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.968768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.010866 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.216 local terms energy: -116.021888 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -320.084039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.084039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.432645 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.999 local terms energy: -107.148626 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -26.712 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -273.519382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.519382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.671062 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -77.063 Base-Backbone interact. energy: 0.471 local terms energy: -101.904067 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -19.040 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -240.329246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.329246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.476967 (E_RNA) where: Base-Base interactions energy: -151.441 where: short stacking energy: -65.345 Base-Backbone interact. energy: -1.479 local terms energy: -87.557067 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -15.758 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -231.706043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.706043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.749413 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -53.753 Base-Backbone interact. energy: -1.099 local terms energy: -86.201370 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -1.888 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -241.339931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.399078 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -49.378 Base-Backbone interact. energy: -1.363 local terms energy: -90.137685 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -429.262756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.262756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.273855 (E_RNA) where: Base-Base interactions energy: -296.849 where: short stacking energy: -116.508 Base-Backbone interact. energy: -1.183 local terms energy: -131.241933 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -419.020689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.089954 (E_RNA) where: Base-Base interactions energy: -286.625 where: short stacking energy: -116.550 Base-Backbone interact. energy: -1.266 local terms energy: -131.198986 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -394.464858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.464858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583972 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.024 local terms energy: -135.460737 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -351.183034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.183034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.252466 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.067 local terms energy: -110.393274 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -25.350 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: 161 Temperature: 1.100000 Total energy: -388.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487724 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -112.264 Base-Backbone interact. energy: -0.161 local terms energy: -129.717034 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.275 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -321.280401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.280401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.311731 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -87.510 Base-Backbone interact. energy: -1.832 local terms energy: -105.652660 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -18.324 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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -286.153083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.196653 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.960 local terms energy: -91.833835 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -228.321751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.321751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.538205 (E_RNA) where: Base-Base interactions energy: -132.015 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.298 local terms energy: -96.225179 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -13.198 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -243.830476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.830476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.929395 (E_RNA) where: Base-Base interactions energy: -144.629 where: short stacking energy: -62.250 Base-Backbone interact. energy: 0.986 local terms energy: -100.286798 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -12.773 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -217.345194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.428136 (E_RNA) where: Base-Base interactions energy: -138.846 where: short stacking energy: -67.044 Base-Backbone interact. energy: 2.761 local terms energy: -81.342797 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: -13.057 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -431.793794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.793794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.952790 (E_RNA) where: Base-Base interactions energy: -288.555 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.371 local terms energy: -143.025922 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.178 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -417.860304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.860304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.871885 (E_RNA) where: Base-Base interactions energy: -270.902 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.309 local terms energy: -146.661800 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -36.073 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: 162 Temperature: 1.000000 Total energy: -392.938567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.938567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077062 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -104.034 Base-Backbone interact. energy: -0.241 local terms energy: -129.389785 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -365.575090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658634 (E_RNA) where: Base-Base interactions energy: -234.246 where: short stacking energy: -104.734 Base-Backbone interact. energy: 2.368 local terms energy: -133.780341 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -27.714 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -354.278191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.278191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.303321 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.199 local terms energy: -126.353323 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -25.282 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -323.543236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.543236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.868161 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.646 local terms energy: -118.319568 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -23.872 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -256.014373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.014373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.142623 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -72.444 Base-Backbone interact. energy: 0.746 local terms energy: -97.557681 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -18.624 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -262.045965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.045965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.056225 (E_RNA) where: Base-Base interactions energy: -161.416 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.889 local terms energy: -99.751205 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -15.336 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -250.961504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.108971 (E_RNA) where: Base-Base interactions energy: -161.611 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.032 local terms energy: -89.466579 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -14.328 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -210.098999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.098999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.556185 (E_RNA) where: Base-Base interactions energy: -113.108 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.299 local terms energy: -98.149291 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 1.457 (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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -425.628556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.628556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.841456 (E_RNA) where: Base-Base interactions energy: -278.607 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.171 local terms energy: -147.063075 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -414.281056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.281056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.363614 (E_RNA) where: Base-Base interactions energy: -276.290 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.324 local terms energy: -137.749515 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -384.783506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.783506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369820 (E_RNA) where: Base-Base interactions energy: -262.597 where: short stacking energy: -106.318 Base-Backbone interact. energy: 2.165 local terms energy: -124.937421 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -379.836579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836579 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -115.267 Base-Backbone interact. energy: -1.506 local terms energy: -121.836251 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -345.976898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.976898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.080264 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -98.974 Base-Backbone interact. energy: -0.040 local terms energy: -119.584347 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -33.271 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -345.651535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.651535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.792121 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.293 local terms energy: -116.872568 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -22.527 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -266.247539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.247539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.315340 (E_RNA) where: Base-Base interactions energy: -163.456 where: short stacking energy: -68.268 Base-Backbone interact. energy: 0.883 local terms energy: -103.742310 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -11.975 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -259.098447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.260264 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.198 local terms energy: -103.343830 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -14.931 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -239.155642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.155642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.230957 (E_RNA) where: Base-Base interactions energy: -136.722 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.569 local terms energy: -101.939723 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -14.690 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -220.479017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.479017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.653733 (E_RNA) where: Base-Base interactions energy: -120.709 where: short stacking energy: -51.285 Base-Backbone interact. energy: -0.678 local terms energy: -99.266701 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -438.342263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.342263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.355684 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -127.551 Base-Backbone interact. energy: -0.184 local terms energy: -146.262316 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.911 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -411.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.945274 (E_RNA) where: Base-Base interactions energy: -275.761 where: short stacking energy: -124.740 Base-Backbone interact. energy: -1.254 local terms energy: -134.930674 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -378.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963568 (E_RNA) where: Base-Base interactions energy: -257.746 where: short stacking energy: -92.928 Base-Backbone interact. energy: -1.133 local terms energy: -120.084724 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -397.516530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.516530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.873302 (E_RNA) where: Base-Base interactions energy: -258.143 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.202 local terms energy: -139.528337 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -375.218728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.218728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.218728 (E_RNA) where: Base-Base interactions energy: -256.337 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.168 local terms energy: -118.713286 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -340.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.833101 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -95.984 Base-Backbone interact. energy: -1.026 local terms energy: -112.417939 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -29.743 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -288.152911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.152911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.301822 (E_RNA) where: Base-Base interactions energy: -180.235 where: short stacking energy: -72.960 Base-Backbone interact. energy: -1.136 local terms energy: -106.930395 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -15.842 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: 164 Temperature: 1.250000 Total energy: -265.655775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.856303 (E_RNA) where: Base-Base interactions energy: -167.597 where: short stacking energy: -75.815 Base-Backbone interact. energy: -1.520 local terms energy: -96.739725 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -18.806 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -234.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.558157 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -59.126 Base-Backbone interact. energy: -1.496 local terms energy: -94.385087 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -3.737 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -243.870507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.870507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.047067 (E_RNA) where: Base-Base interactions energy: -147.692 where: short stacking energy: -66.283 Base-Backbone interact. energy: 0.993 local terms energy: -97.347848 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -10.059 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -429.978454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.978454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.991051 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -134.718 Base-Backbone interact. energy: -2.104 local terms energy: -135.176731 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -405.811353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.811353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.200421 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.062 local terms energy: -133.362165 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -33.756 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -389.896383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.896383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.963503 (E_RNA) where: Base-Base interactions energy: -259.759 where: short stacking energy: -98.617 Base-Backbone interact. energy: 0.182 local terms energy: -130.386655 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -378.984910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203186 (E_RNA) where: Base-Base interactions energy: -249.901 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.116 local terms energy: -129.185845 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -34.807 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -377.263350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.263350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799962 (E_RNA) where: Base-Base interactions energy: -257.628 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.540 local terms energy: -119.631321 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.537 (S_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: 165 Temperature: 1.150000 Total energy: -342.966308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.966308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.062283 (E_RNA) where: Base-Base interactions energy: -232.655 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.333 local terms energy: -110.074833 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -290.424748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.424748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557831 (E_RNA) where: Base-Base interactions energy: -188.620 where: short stacking energy: -82.850 Base-Backbone interact. energy: -1.778 local terms energy: -100.159695 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -251.319546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.319546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.430785 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -62.564 Base-Backbone interact. energy: -1.603 local terms energy: -92.300953 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -9.297 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -208.395702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.395702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.430207 (E_RNA) where: Base-Base interactions energy: -109.832 where: short stacking energy: -59.259 Base-Backbone interact. energy: -0.858 local terms energy: -97.740120 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -8.917 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -228.311841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.311841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.696369 (E_RNA) where: Base-Base interactions energy: -136.631 where: short stacking energy: -61.910 Base-Backbone interact. energy: 1.171 local terms energy: -93.236029 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -427.780204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.780204 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.928 local terms energy: -142.586478 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -389.133920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.133920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.161920 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.159 local terms energy: -133.350147 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -27.031 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -386.853821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.855756 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.548 local terms energy: -132.667588 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -33.865 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -369.166955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.166955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.170524 (E_RNA) where: Base-Base interactions energy: -254.046 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.457 local terms energy: -114.667669 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -27.928 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -351.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.867535 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.970 local terms energy: -105.321180 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -355.376698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.376698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.415061 (E_RNA) where: Base-Base interactions energy: -230.824 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.268 local terms energy: -124.323175 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -254.523558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.523558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523558 (E_RNA) where: Base-Base interactions energy: -165.137 where: short stacking energy: -72.604 Base-Backbone interact. energy: -1.245 local terms energy: -88.141852 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -269.255147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.255147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.374702 (E_RNA) where: Base-Base interactions energy: -174.496 where: short stacking energy: -74.337 Base-Backbone interact. energy: 1.267 local terms energy: -96.145648 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -16.094 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -233.612483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.612483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.711173 (E_RNA) where: Base-Base interactions energy: -152.942 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.324 local terms energy: -80.444998 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.198 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -216.807256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878506 (E_RNA) where: Base-Base interactions energy: -122.800 where: short stacking energy: -60.776 Base-Backbone interact. energy: -1.289 local terms energy: -92.790085 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -12.150 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -436.963080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.963080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.999348 (E_RNA) where: Base-Base interactions energy: -285.192 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.094 local terms energy: -151.713750 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -40.796 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: 167 Temperature: 0.950000 Total energy: -400.624338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.624338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.624338 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.094 local terms energy: -132.467649 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -391.420620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.420620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.530575 (E_RNA) where: Base-Base interactions energy: -256.877 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.469 local terms energy: -134.184870 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -387.101039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451405 (E_RNA) where: Base-Base interactions energy: -255.064 where: short stacking energy: -115.076 Base-Backbone interact. energy: -1.564 local terms energy: -130.823463 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -371.955173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.955173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.045246 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -105.782 Base-Backbone interact. energy: -0.641 local terms energy: -125.831637 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -306.025261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.025261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050806 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.227 local terms energy: -107.833439 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -18.012 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -279.733407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.733407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.866051 (E_RNA) where: Base-Base interactions energy: -170.187 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.391 local terms energy: -109.288218 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -241.926790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.945014 (E_RNA) where: Base-Base interactions energy: -142.666 where: short stacking energy: -61.913 Base-Backbone interact. energy: -1.600 local terms energy: -97.678455 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -5.545 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -262.846897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.846897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.965051 (E_RNA) where: Base-Base interactions energy: -178.735 where: short stacking energy: -64.790 Base-Backbone interact. energy: 0.380 local terms energy: -84.610452 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -13.136 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -196.496868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.496868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.615856 (E_RNA) where: Base-Base interactions energy: -111.489 where: short stacking energy: -45.072 Base-Backbone interact. energy: -1.268 local terms energy: -83.858978 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -1.137 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -443.987095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.987095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.056164 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.016 local terms energy: -142.700948 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.777 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -406.832796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.832796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.950117 (E_RNA) where: Base-Base interactions energy: -276.981 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.509 local terms energy: -129.459448 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -388.766953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.793133 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.461 local terms energy: -128.557416 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -379.414659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.508026 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.000 local terms energy: -131.426188 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -29.462 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: 168 Temperature: 1.100000 Total energy: -364.790034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.790034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.833130 (E_RNA) where: Base-Base interactions energy: -238.006 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.540 local terms energy: -126.287100 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -303.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.986820 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -88.641 Base-Backbone interact. energy: 2.112 local terms energy: -110.028130 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -266.209057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.209057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.249295 (E_RNA) where: Base-Base interactions energy: -175.045 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.495 local terms energy: -90.710073 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -269.444285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.444285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513930 (E_RNA) where: Base-Base interactions energy: -163.912 where: short stacking energy: -70.645 Base-Backbone interact. energy: -1.395 local terms energy: -104.206790 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -15.900 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -226.711118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.711118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.832767 (E_RNA) where: Base-Base interactions energy: -134.674 where: short stacking energy: -56.235 Base-Backbone interact. energy: -0.527 local terms energy: -91.632066 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -10.876 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -176.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.435187 (E_RNA) where: Base-Base interactions energy: -98.941 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.509 local terms energy: -77.984741 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -445.367360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.367360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.404833 (E_RNA) where: Base-Base interactions energy: -299.826 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.108 local terms energy: -145.470730 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -404.192653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.193971 (E_RNA) where: Base-Base interactions energy: -275.860 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.934 local terms energy: -127.400046 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -33.205 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: 169 Temperature: 1.000000 Total energy: -401.297425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.297425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.297425 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.628 local terms energy: -138.759501 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: -0.000 (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: 169 Temperature: 1.050000 Total energy: -366.687268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.687268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.725128 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.572 local terms energy: -136.381294 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -30.798 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -362.296773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.296773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.393212 (E_RNA) where: Base-Base interactions energy: -240.922 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.547 local terms energy: -120.924764 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -28.086 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -291.420785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.577421 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -76.477 Base-Backbone interact. energy: 4.635 local terms energy: -105.146533 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -283.837667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.837667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837667 (E_RNA) where: Base-Base interactions energy: -185.558 where: short stacking energy: -72.882 Base-Backbone interact. energy: 0.288 local terms energy: -98.567996 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -232.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.693089 (E_RNA) where: Base-Base interactions energy: -147.859 where: short stacking energy: -63.763 Base-Backbone interact. energy: 0.285 local terms energy: -85.119222 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -11.634 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -263.298720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.298720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.308883 (E_RNA) where: Base-Base interactions energy: -160.050 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.290 local terms energy: -102.968906 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -10.604 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -186.864547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.864547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.594006 (E_RNA) where: Base-Base interactions energy: -102.726 where: short stacking energy: -39.038 Base-Backbone interact. energy: 0.920 local terms energy: -86.787319 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -431.713527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.713527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.713527 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.095 local terms energy: -140.983030 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: -0.000 (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: 170 Temperature: 0.950000 Total energy: -403.458259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.458259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.551637 (E_RNA) where: Base-Base interactions energy: -270.325 where: short stacking energy: -114.075 Base-Backbone interact. energy: -0.102 local terms energy: -133.124783 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.221 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: 170 Temperature: 1.000000 Total energy: -396.192499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.192499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.287303 (E_RNA) where: Base-Base interactions energy: -267.547 where: short stacking energy: -108.576 Base-Backbone interact. energy: -1.264 local terms energy: -127.476435 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -29.880 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: 170 Temperature: 1.050000 Total energy: -395.941830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.023351 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.142 local terms energy: -130.751295 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -35.222 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -352.798418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.798418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.837935 (E_RNA) where: Base-Base interactions energy: -231.583 where: short stacking energy: -96.288 Base-Backbone interact. energy: 2.248 local terms energy: -123.502761 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -286.578329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.578329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.672781 (E_RNA) where: Base-Base interactions energy: -190.648 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.343 local terms energy: -95.681839 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -19.325 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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -251.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.435851 (E_RNA) where: Base-Base interactions energy: -154.638 where: short stacking energy: -68.136 Base-Backbone interact. energy: 1.308 local terms energy: -98.105886 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -255.580259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.580259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.886797 (E_RNA) where: Base-Base interactions energy: -166.064 where: short stacking energy: -77.248 Base-Backbone interact. energy: 0.324 local terms energy: -90.146609 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -9.935 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -256.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.307208 (E_RNA) where: Base-Base interactions energy: -157.468 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.289 local terms energy: -98.549569 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -12.006 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -188.294282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.294282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.240415 (E_RNA) where: Base-Base interactions energy: -108.040 where: short stacking energy: -47.227 Base-Backbone interact. energy: 0.866 local terms energy: -82.066931 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -431.981594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.981594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.013429 (E_RNA) where: Base-Base interactions energy: -296.165 where: short stacking energy: -126.658 Base-Backbone interact. energy: -1.517 local terms energy: -134.332076 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -399.858763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.903500 (E_RNA) where: Base-Base interactions energy: -262.315 where: short stacking energy: -120.906 Base-Backbone interact. energy: -1.116 local terms energy: -136.472233 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -402.962357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.962357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.962357 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.030 local terms energy: -139.559540 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.050000 Total energy: -384.902336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.902336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.329674 (E_RNA) where: Base-Base interactions energy: -253.366 where: short stacking energy: -112.532 Base-Backbone interact. energy: -0.021 local terms energy: -131.942307 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -33.277 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -366.130754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.130754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.182791 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -104.096 Base-Backbone interact. energy: -0.220 local terms energy: -122.317155 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -29.326 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -301.401331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.401331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.542638 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.128 local terms energy: -86.602214 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -15.755 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -279.881673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.926867 (E_RNA) where: Base-Base interactions energy: -172.997 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.433 local terms energy: -106.496162 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -241.887871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.887871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.019162 (E_RNA) where: Base-Base interactions energy: -151.685 where: short stacking energy: -62.712 Base-Backbone interact. energy: -0.642 local terms energy: -89.692870 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -9.297 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -235.919112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.919112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.066328 (E_RNA) where: Base-Base interactions energy: -145.110 where: short stacking energy: -60.534 Base-Backbone interact. energy: 0.843 local terms energy: -91.799053 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -15.460 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -171.965234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.965234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.143257 (E_RNA) where: Base-Base interactions energy: -102.965 where: short stacking energy: -46.073 Base-Backbone interact. energy: 2.473 local terms energy: -75.651720 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 4.178 (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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -435.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.956317 (E_RNA) where: Base-Base interactions energy: -294.760 where: short stacking energy: -125.749 Base-Backbone interact. energy: -1.215 local terms energy: -139.981268 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -399.972245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.972245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.999139 (E_RNA) where: Base-Base interactions energy: -270.629 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.797 local terms energy: -128.573052 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -390.873609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.873609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.077575 (E_RNA) where: Base-Base interactions energy: -256.934 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.094 local terms energy: -134.049231 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -374.463279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.463279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.522901 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.151 local terms energy: -133.972557 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -379.010143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.010143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346469 (E_RNA) where: Base-Base interactions energy: -245.532 where: short stacking energy: -102.069 Base-Backbone interact. energy: -1.630 local terms energy: -132.184799 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -30.816 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -278.865883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.865883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.993198 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.689 local terms energy: -109.455354 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -13.181 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -301.728681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.728681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.827165 (E_RNA) where: Base-Base interactions energy: -190.618 where: short stacking energy: -81.681 Base-Backbone interact. energy: 0.911 local terms energy: -112.120209 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -252.589713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.589713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.624477 (E_RNA) where: Base-Base interactions energy: -165.106 where: short stacking energy: -60.957 Base-Backbone interact. energy: -1.160 local terms energy: -86.358425 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -15.928 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -232.649811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.649811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.679010 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -58.969 Base-Backbone interact. energy: -1.357 local terms energy: -100.132600 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -13.167 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -181.635593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.635593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.312700 (E_RNA) where: Base-Base interactions energy: -94.183 where: short stacking energy: -36.627 Base-Backbone interact. energy: -0.036 local terms energy: -89.094021 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -430.761243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.761243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.812616 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.841 local terms energy: -147.472520 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -43.570 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: 173 Temperature: 0.950000 Total energy: -409.391869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.391869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.394851 (E_RNA) where: Base-Base interactions energy: -278.720 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.136 local terms energy: -130.538013 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -32.179 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -387.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.771626 (E_RNA) where: Base-Base interactions energy: -253.288 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.267 local terms energy: -134.217357 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -35.287 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: 173 Temperature: 1.050000 Total energy: -371.665936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.701213 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.679 local terms energy: -115.976870 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -26.299 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -357.778406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.778406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.778406 (E_RNA) where: Base-Base interactions energy: -238.416 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.771 local terms energy: -118.592016 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -288.025281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.025281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.046218 (E_RNA) where: Base-Base interactions energy: -181.492 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.813 local terms energy: -105.741464 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -249.179714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.561618 (E_RNA) where: Base-Base interactions energy: -143.529 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.738 local terms energy: -105.295012 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.109 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -242.918112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.918112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.165469 (E_RNA) where: Base-Base interactions energy: -145.523 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.447 local terms energy: -97.195130 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.008 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -231.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.819451 (E_RNA) where: Base-Base interactions energy: -138.664 where: short stacking energy: -57.651 Base-Backbone interact. energy: -0.391 local terms energy: -92.764554 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -4.254 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -176.488023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.488023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.383138 (E_RNA) where: Base-Base interactions energy: -105.748 where: short stacking energy: -39.430 Base-Backbone interact. energy: -1.475 local terms energy: -71.160013 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 1.895 (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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -435.783284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.783284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.937276 (E_RNA) where: Base-Base interactions energy: -296.757 where: short stacking energy: -128.853 Base-Backbone interact. energy: 0.542 local terms energy: -139.721738 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -35.931 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -391.101664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.109692 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -100.707 Base-Backbone interact. energy: -1.132 local terms energy: -126.603499 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -31.940 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -391.064569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.064569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.082308 (E_RNA) where: Base-Base interactions energy: -265.586 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.070 local terms energy: -125.425997 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -375.902217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.902217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.960708 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -103.477 Base-Backbone interact. energy: -2.369 local terms energy: -118.411111 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -27.881 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -369.736823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.736823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.838801 (E_RNA) where: Base-Base interactions energy: -241.692 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.940 local terms energy: -127.206830 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -329.174456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.174456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.571543 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.571 local terms energy: -105.244625 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -20.194 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -239.986921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.986921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.986921 (E_RNA) where: Base-Base interactions energy: -144.899 where: short stacking energy: -68.583 Base-Backbone interact. energy: 0.072 local terms energy: -95.160186 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -257.126212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.126212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.306365 (E_RNA) where: Base-Base interactions energy: -171.044 where: short stacking energy: -78.651 Base-Backbone interact. energy: -1.705 local terms energy: -84.556770 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -12.312 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -206.940787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.966293 (E_RNA) where: Base-Base interactions energy: -122.386 where: short stacking energy: -45.282 Base-Backbone interact. energy: -0.852 local terms energy: -83.727870 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -5.317 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -204.051906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.051906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.071827 (E_RNA) where: Base-Base interactions energy: -110.761 where: short stacking energy: -46.628 Base-Backbone interact. energy: -0.182 local terms energy: -93.129459 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -7.383 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -435.230133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.230133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.279466 (E_RNA) where: Base-Base interactions energy: -293.839 where: short stacking energy: -126.239 Base-Backbone interact. energy: -1.282 local terms energy: -140.158231 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -401.199658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.199658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.356885 (E_RNA) where: Base-Base interactions energy: -277.471 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.095 local terms energy: -123.791617 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -372.422945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.422945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471703 (E_RNA) where: Base-Base interactions energy: -244.096 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.749 local terms energy: -127.626439 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -26.735 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -387.505137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.505137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.974481 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -105.761 Base-Backbone interact. energy: -1.344 local terms energy: -129.571631 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -30.213 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -355.657608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671449 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -103.564 Base-Backbone interact. energy: -0.529 local terms energy: -111.240877 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -318.777948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.075079 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.090 local terms energy: -115.360779 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -24.313 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -328.355128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.578096 (E_RNA) where: Base-Base interactions energy: -206.857 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.868 local terms energy: -120.853409 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -21.808 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -241.784290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.034296 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -64.226 Base-Backbone interact. energy: -0.351 local terms energy: -94.727557 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -8.880 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -222.477615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.477615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.534519 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -39.717 Base-Backbone interact. energy: -1.639 local terms energy: -83.881132 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -3.413 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -219.374131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.374131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.411979 (E_RNA) where: Base-Base interactions energy: -127.545 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.495 local terms energy: -91.371932 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -420.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.361329 (E_RNA) where: Base-Base interactions energy: -289.314 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.090 local terms energy: -131.957073 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -433.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.056507 (E_RNA) where: Base-Base interactions energy: -288.408 where: short stacking energy: -132.924 Base-Backbone interact. energy: -0.813 local terms energy: -144.835990 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -38.728 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: 176 Temperature: 1.000000 Total energy: -394.941583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.941583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065597 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.365 local terms energy: -142.777913 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -374.925849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.925849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121549 (E_RNA) where: Base-Base interactions energy: -251.517 where: short stacking energy: -101.417 Base-Backbone interact. energy: -1.666 local terms energy: -121.938807 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -367.447969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.447969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.525725 (E_RNA) where: Base-Base interactions energy: -249.211 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.446 local terms energy: -117.868695 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -28.342 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -317.881784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.928189 (E_RNA) where: Base-Base interactions energy: -202.926 where: short stacking energy: -85.884 Base-Backbone interact. energy: -1.600 local terms energy: -113.402416 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -24.750 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -362.921406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.921406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941477 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.915 local terms energy: -106.909149 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 3.020 (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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -292.535781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.535781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.604628 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.932 local terms energy: -107.720622 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -13.010 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -233.232398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.232398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241960 (E_RNA) where: Base-Base interactions energy: -136.989 where: short stacking energy: -66.340 Base-Backbone interact. energy: 1.199 local terms energy: -97.451977 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -8.404 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -196.977388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.977388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.132114 (E_RNA) where: Base-Base interactions energy: -117.794 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.115 local terms energy: -79.223343 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -8.332 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -419.861343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.861343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.962716 (E_RNA) where: Base-Base interactions energy: -280.412 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.193 local terms energy: -139.357762 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -35.208 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: 177 Temperature: 0.950000 Total energy: -438.695086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.695086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.781794 (E_RNA) where: Base-Base interactions energy: -288.136 where: short stacking energy: -123.661 Base-Backbone interact. energy: -1.209 local terms energy: -149.436893 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.076 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -393.341471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.381725 (E_RNA) where: Base-Base interactions energy: -262.385 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.499 local terms energy: -130.498255 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -373.289104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.340306 (E_RNA) where: Base-Base interactions energy: -256.233 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.189 local terms energy: -116.917628 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -375.302047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.302047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517631 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -113.670 Base-Backbone interact. energy: -0.198 local terms energy: -139.195742 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -33.736 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -329.013909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.013909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.051412 (E_RNA) where: Base-Base interactions energy: -222.869 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.153 local terms energy: -109.029535 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -298.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113912 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -81.911 Base-Backbone interact. energy: -0.789 local terms energy: -97.170671 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -15.286 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -248.130600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.130600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.188382 (E_RNA) where: Base-Base interactions energy: -146.063 where: short stacking energy: -64.908 Base-Backbone interact. energy: -0.803 local terms energy: -101.322408 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -13.329 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -256.973636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.973636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.318516 (E_RNA) where: Base-Base interactions energy: -155.536 where: short stacking energy: -57.421 Base-Backbone interact. energy: -0.797 local terms energy: -100.985341 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -13.231 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -174.364150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.364150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.080198 (E_RNA) where: Base-Base interactions energy: -98.705 where: short stacking energy: -57.821 Base-Backbone interact. energy: 0.867 local terms energy: -78.241368 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -431.301760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.301760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.390835 (E_RNA) where: Base-Base interactions energy: -287.303 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.519 local terms energy: -143.568999 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -42.677 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -418.838909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.838909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.839189 (E_RNA) where: Base-Base interactions energy: -285.522 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.503 local terms energy: -132.813505 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -407.325052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.325052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.434183 (E_RNA) where: Base-Base interactions energy: -273.570 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.291 local terms energy: -133.573626 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.896 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: 178 Temperature: 1.050000 Total energy: -397.562355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.562355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.608605 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.154 local terms energy: -120.115616 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -364.488481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.488481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.505332 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -106.142 Base-Backbone interact. energy: -1.349 local terms energy: -122.843725 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -28.233 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -315.419371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.419371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.566144 (E_RNA) where: Base-Base interactions energy: -204.803 where: short stacking energy: -92.742 Base-Backbone interact. energy: 2.171 local terms energy: -117.934058 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 5.147 (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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -267.629101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629101 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -73.126 Base-Backbone interact. energy: 1.026 local terms energy: -85.994305 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -269.248773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.248773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.612465 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -68.453 Base-Backbone interact. energy: -1.227 local terms energy: -100.439845 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -15.265 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -252.074209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.074209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.189542 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -66.690 Base-Backbone interact. energy: 0.488 local terms energy: -95.936818 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -17.982 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -187.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.540301 (E_RNA) where: Base-Base interactions energy: -105.351 where: short stacking energy: -53.028 Base-Backbone interact. energy: 0.809 local terms energy: -84.998664 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -8.400 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: 179 Temperature: 0.900000 Total energy: -440.752557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826986 (E_RNA) where: Base-Base interactions energy: -287.478 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.071 local terms energy: -153.278207 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -40.182 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -423.277310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.277310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.289616 (E_RNA) where: Base-Base interactions energy: -281.000 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.012 local terms energy: -142.278063 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -34.142 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: 179 Temperature: 1.000000 Total energy: -405.225408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.225408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.225408 (E_RNA) where: Base-Base interactions energy: -277.070 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.499 local terms energy: -127.656409 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: -0.000 (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: 179 Temperature: 1.050000 Total energy: -386.326232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.328835 (E_RNA) where: Base-Base interactions energy: -261.839 where: short stacking energy: -111.189 Base-Backbone interact. energy: -1.001 local terms energy: -123.488699 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -375.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.297679 (E_RNA) where: Base-Base interactions energy: -256.564 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.782 local terms energy: -117.951426 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -328.515454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.199865 (E_RNA) where: Base-Base interactions energy: -217.845 where: short stacking energy: -87.844 Base-Backbone interact. energy: 1.344 local terms energy: -115.698447 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -260.477051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.477051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.542798 (E_RNA) where: Base-Base interactions energy: -169.926 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.992 local terms energy: -89.625436 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -310.563215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.563215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.734714 (E_RNA) where: Base-Base interactions energy: -221.906 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.530 local terms energy: -88.298727 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -16.892 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -253.944588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.141715 (E_RNA) where: Base-Base interactions energy: -154.318 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.793 local terms energy: -99.030629 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -17.069 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -196.656696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.656696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.247670 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -40.847 Base-Backbone interact. energy: -0.198 local terms energy: -89.180712 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -437.758853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.758853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.913643 (E_RNA) where: Base-Base interactions energy: -286.525 where: short stacking energy: -122.895 Base-Backbone interact. energy: -0.028 local terms energy: -151.360632 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.749 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -416.730807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.730807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.785579 (E_RNA) where: Base-Base interactions energy: -275.627 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.755 local terms energy: -140.404390 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -38.722 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: 180 Temperature: 1.000000 Total energy: -405.308396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.308396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.770112 (E_RNA) where: Base-Base interactions energy: -272.130 where: short stacking energy: -125.434 Base-Backbone interact. energy: 0.731 local terms energy: -134.370356 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -400.116226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.116226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175066 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -104.095 Base-Backbone interact. energy: -2.337 local terms energy: -128.386889 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -34.481 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: 180 Temperature: 1.100000 Total energy: -372.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.445193 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -104.211 Base-Backbone interact. energy: -0.887 local terms energy: -131.426119 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -32.282 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -332.961898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.961898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.493235 (E_RNA) where: Base-Base interactions energy: -216.574 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.168 local terms energy: -121.751769 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -318.870393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.870393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.915212 (E_RNA) where: Base-Base interactions energy: -213.347 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.311 local terms energy: -105.257060 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -231.364320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.364320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.628654 (E_RNA) where: Base-Base interactions energy: -138.327 where: short stacking energy: -48.242 Base-Backbone interact. energy: -0.757 local terms energy: -92.544795 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -225.043290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.043290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.086159 (E_RNA) where: Base-Base interactions energy: -122.368 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.802 local terms energy: -101.916606 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -15.067 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -194.798106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.798106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.028045 (E_RNA) where: Base-Base interactions energy: -117.625 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.220 local terms energy: -77.183257 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -425.086460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.086460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.338481 (E_RNA) where: Base-Base interactions energy: -286.889 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.611 local terms energy: -137.839013 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -413.741513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.741513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.029933 (E_RNA) where: Base-Base interactions energy: -262.588 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.048 local terms energy: -151.394610 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -404.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.648582 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.626 local terms energy: -138.399532 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: -0.000 (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: 181 Temperature: 1.050000 Total energy: -389.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938164 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -107.553 Base-Backbone interact. energy: 1.486 local terms energy: -127.319740 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -382.633008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.656392 (E_RNA) where: Base-Base interactions energy: -253.589 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.091 local terms energy: -128.976262 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -33.012 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -347.296538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.296538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892077 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.456 local terms energy: -107.455151 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -356.986116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.986116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.986116 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.298 local terms energy: -132.781848 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -243.289586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.289586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.516423 (E_RNA) where: Base-Base interactions energy: -139.734 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.070 local terms energy: -103.712313 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -11.491 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -236.603177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.603177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.897413 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.966 local terms energy: -100.159251 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -10.043 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -176.823194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.823194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.204609 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -52.437 Base-Backbone interact. energy: -0.090 local terms energy: -73.961454 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -427.223517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.223517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.332648 (E_RNA) where: Base-Base interactions energy: -293.235 where: short stacking energy: -120.811 Base-Backbone interact. energy: 0.020 local terms energy: -134.117516 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -418.489859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.489859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.590399 (E_RNA) where: Base-Base interactions energy: -279.787 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.030 local terms energy: -138.773433 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -393.075998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.075998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.145647 (E_RNA) where: Base-Base interactions energy: -267.547 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.123 local terms energy: -125.475772 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -398.976190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.976190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.245237 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.072 local terms energy: -133.351911 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -386.891053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.891053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.081828 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.149 local terms energy: -122.638916 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -34.483 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -332.098746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.098746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.900092 (E_RNA) where: Base-Base interactions energy: -223.165 where: short stacking energy: -95.684 Base-Backbone interact. energy: 0.803 local terms energy: -113.537818 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -333.309270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.309270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.418180 (E_RNA) where: Base-Base interactions energy: -222.911 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.143 local terms energy: -110.364353 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -239.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.594734 (E_RNA) where: Base-Base interactions energy: -140.595 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.552 local terms energy: -98.447927 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -14.275 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -215.838723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.039295 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.721 local terms energy: -81.795613 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -12.614 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -170.626812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.626812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037161 (E_RNA) where: Base-Base interactions energy: -79.568 where: short stacking energy: -36.950 Base-Backbone interact. energy: 0.905 local terms energy: -95.374375 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -427.878204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.878204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.980035 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.339 local terms energy: -139.736518 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -400.528016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.528016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.634494 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -110.869 Base-Backbone interact. energy: -0.827 local terms energy: -140.632434 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -426.059390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.269552 (E_RNA) where: Base-Base interactions energy: -280.995 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.054 local terms energy: -145.220127 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -398.626451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.626451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.630763 (E_RNA) where: Base-Base interactions energy: -268.433 where: short stacking energy: -114.688 Base-Backbone interact. energy: -1.224 local terms energy: -128.974035 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -377.234626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.234626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254458 (E_RNA) where: Base-Base interactions energy: -247.239 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.472 local terms energy: -129.543017 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -365.482568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.482568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.101820 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.730 local terms energy: -131.946857 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -31.674 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -293.766047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.766047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.430182 (E_RNA) where: Base-Base interactions energy: -185.416 where: short stacking energy: -71.990 Base-Backbone interact. energy: -1.490 local terms energy: -110.524006 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -267.371985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.371985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.897341 (E_RNA) where: Base-Base interactions energy: -155.962 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.612 local terms energy: -111.322954 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -24.868 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -200.115926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.115926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.148171 (E_RNA) where: Base-Base interactions energy: -113.684 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.728 local terms energy: -85.736185 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: 0.019 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -193.110596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.110596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.200205 (E_RNA) where: Base-Base interactions energy: -102.681 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.341 local terms energy: -93.178868 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 3.090 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -412.265907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.265907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.302941 (E_RNA) where: Base-Base interactions energy: -269.487 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.178 local terms energy: -142.637215 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -428.691741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.691741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.783268 (E_RNA) where: Base-Base interactions energy: -283.272 where: short stacking energy: -127.506 Base-Backbone interact. energy: -0.304 local terms energy: -145.207253 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -37.094 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -403.971081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.971081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.980755 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -120.143 Base-Backbone interact. energy: 0.139 local terms energy: -144.001755 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -396.618392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.660086 (E_RNA) where: Base-Base interactions energy: -270.563 where: short stacking energy: -115.612 Base-Backbone interact. energy: -1.734 local terms energy: -124.363098 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -32.724 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: 184 Temperature: 1.100000 Total energy: -366.352054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.504811 (E_RNA) where: Base-Base interactions energy: -250.853 where: short stacking energy: -110.581 Base-Backbone interact. energy: 0.891 local terms energy: -116.542933 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -364.884720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.884720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320369 (E_RNA) where: Base-Base interactions energy: -246.016 where: short stacking energy: -105.356 Base-Backbone interact. energy: -1.125 local terms energy: -118.179399 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -24.673 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -299.195252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.231213 (E_RNA) where: Base-Base interactions energy: -193.771 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.640 local terms energy: -104.820069 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -257.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.641119 (E_RNA) where: Base-Base interactions energy: -168.197 where: short stacking energy: -74.801 Base-Backbone interact. energy: 0.045 local terms energy: -94.489032 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -236.687921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.687921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.770882 (E_RNA) where: Base-Base interactions energy: -143.443 where: short stacking energy: -53.787 Base-Backbone interact. energy: 2.973 local terms energy: -96.300290 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -9.150 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -194.371225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.371225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.556893 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -46.757 Base-Backbone interact. energy: 1.572 local terms energy: -63.842098 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -416.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.090778 (E_RNA) where: Base-Base interactions energy: -290.216 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.083 local terms energy: -125.791114 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -34.736 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -405.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.844313 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.451 local terms energy: -144.880649 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -34.140 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: 185 Temperature: 1.000000 Total energy: -421.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.180250 (E_RNA) where: Base-Base interactions energy: -285.628 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.706 local terms energy: -134.845867 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -38.589 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: 185 Temperature: 1.050000 Total energy: -389.206217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217612 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -115.204 Base-Backbone interact. energy: -1.632 local terms energy: -118.903148 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -368.390301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.585735 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -107.280 Base-Backbone interact. energy: 0.235 local terms energy: -124.396036 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -35.292 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -381.028276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.028276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.261600 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.386 local terms energy: -123.215769 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -287.953908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.953908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.103978 (E_RNA) where: Base-Base interactions energy: -176.402 where: short stacking energy: -72.579 Base-Backbone interact. energy: -1.002 local terms energy: -110.699886 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -231.219657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.219657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.294428 (E_RNA) where: Base-Base interactions energy: -150.322 where: short stacking energy: -48.074 Base-Backbone interact. energy: 2.228 local terms energy: -83.200620 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -3.348 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -266.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949347 (E_RNA) where: Base-Base interactions energy: -172.552 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.572 local terms energy: -95.825608 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -186.651470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.651470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.252989 (E_RNA) where: Base-Base interactions energy: -101.998 where: short stacking energy: -43.478 Base-Backbone interact. energy: 0.043 local terms energy: -87.298093 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -434.818290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.818290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.818290 (E_RNA) where: Base-Base interactions energy: -291.129 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.985 local terms energy: -142.704367 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -413.346274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.346274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.433437 (E_RNA) where: Base-Base interactions energy: -276.118 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.223 local terms energy: -137.092612 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -417.844986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.174001 (E_RNA) where: Base-Base interactions energy: -277.250 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.301 local terms energy: -140.622232 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -386.844072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.844072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.844072 (E_RNA) where: Base-Base interactions energy: -264.299 where: short stacking energy: -111.253 Base-Backbone interact. energy: -0.098 local terms energy: -122.446624 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: -0.000 (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: 186 Temperature: 1.100000 Total energy: -384.907414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.103831 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -114.158 Base-Backbone interact. energy: 0.765 local terms energy: -136.188028 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -337.371248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.371248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435428 (E_RNA) where: Base-Base interactions energy: -221.279 where: short stacking energy: -77.091 Base-Backbone interact. energy: 0.605 local terms energy: -116.760814 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -283.920272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.123028 (E_RNA) where: Base-Base interactions energy: -182.850 where: short stacking energy: -74.280 Base-Backbone interact. energy: 0.043 local terms energy: -101.316039 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -15.686 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -224.132506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.132506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253677 (E_RNA) where: Base-Base interactions energy: -133.859 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.141 local terms energy: -90.253969 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -13.630 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -254.837332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.837332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.459578 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.117 local terms energy: -84.373916 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -166.289603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.289603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.771763 (E_RNA) where: Base-Base interactions energy: -88.628 where: short stacking energy: -45.323 Base-Backbone interact. energy: -1.239 local terms energy: -82.905033 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 6.482 (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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -419.129907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.129907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226390 (E_RNA) where: Base-Base interactions energy: -281.782 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.126 local terms energy: -137.318428 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -35.887 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: 187 Temperature: 0.950000 Total energy: -398.067698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.067698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.161466 (E_RNA) where: Base-Base interactions energy: -270.908 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.046 local terms energy: -127.208169 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.887 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -414.565821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.565821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597099 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.003 local terms energy: -135.081837 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.590 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: 187 Temperature: 1.050000 Total energy: -395.657720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.704710 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.394 local terms energy: -128.460897 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -366.490253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.490253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.580623 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.058 local terms energy: -127.695768 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -322.859342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.859342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094360 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -80.621 Base-Backbone interact. energy: 1.264 local terms energy: -107.040065 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -287.144655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.144655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.307477 (E_RNA) where: Base-Base interactions energy: -187.404 where: short stacking energy: -92.478 Base-Backbone interact. energy: 0.724 local terms energy: -100.627903 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -23.658 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -255.490829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.490829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.511406 (E_RNA) where: Base-Base interactions energy: -159.784 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.378 local terms energy: -95.348664 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -10.813 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: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -237.029634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.029634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125588 (E_RNA) where: Base-Base interactions energy: -147.737 where: short stacking energy: -60.434 Base-Backbone interact. energy: 0.868 local terms energy: -90.256936 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -15.812 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -187.400958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.400958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407647 (E_RNA) where: Base-Base interactions energy: -115.034 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.255 local terms energy: -73.119315 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -421.339074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.339074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688971 (E_RNA) where: Base-Base interactions energy: -277.169 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.513 local terms energy: -144.006872 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -420.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.264852 (E_RNA) where: Base-Base interactions energy: -276.911 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.359 local terms energy: -142.994450 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -37.185 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -397.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756331 (E_RNA) where: Base-Base interactions energy: -270.708 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.899 local terms energy: -126.150079 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -395.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132871 (E_RNA) where: Base-Base interactions energy: -258.273 where: short stacking energy: -114.002 Base-Backbone interact. energy: -1.200 local terms energy: -135.659646 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: -0.000 (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: 188 Temperature: 1.100000 Total energy: -364.132335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.238305 (E_RNA) where: Base-Base interactions energy: -255.346 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.895 local terms energy: -107.996741 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -23.380 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -359.992419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.992419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023357 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.622 local terms energy: -123.677091 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.777 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -253.479303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.479303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.566165 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.392 local terms energy: -94.171306 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -287.418106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.418106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.449691 (E_RNA) where: Base-Base interactions energy: -185.989 where: short stacking energy: -83.589 Base-Backbone interact. energy: 2.573 local terms energy: -104.034135 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -20.817 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -243.982438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.982438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.273128 (E_RNA) where: Base-Base interactions energy: -150.648 where: short stacking energy: -62.660 Base-Backbone interact. energy: 0.348 local terms energy: -93.972677 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -14.780 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -176.222930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.222930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.408760 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -43.017 Base-Backbone interact. energy: -0.704 local terms energy: -73.758228 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: 2.160 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -418.441237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.441237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.472915 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.058 local terms energy: -145.537171 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -397.275140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.275140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508314 (E_RNA) where: Base-Base interactions energy: -269.891 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.494 local terms energy: -127.123748 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -33.015 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -406.620139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.620139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.840433 (E_RNA) where: Base-Base interactions energy: -275.942 where: short stacking energy: -115.945 Base-Backbone interact. energy: -1.219 local terms energy: -129.679352 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -32.164 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -373.656774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.656774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.673213 (E_RNA) where: Base-Base interactions energy: -249.196 where: short stacking energy: -91.595 Base-Backbone interact. energy: -3.243 local terms energy: -121.234446 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -26.680 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -387.469704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.630964 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -105.674 Base-Backbone interact. energy: 0.925 local terms energy: -131.625370 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -372.229032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.229032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.399630 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.156 local terms energy: -125.346409 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -31.864 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -270.757384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.757384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.791429 (E_RNA) where: Base-Base interactions energy: -165.721 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.861 local terms energy: -104.209239 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -17.921 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -289.791945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.791945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.800901 (E_RNA) where: Base-Base interactions energy: -177.573 where: short stacking energy: -68.547 Base-Backbone interact. energy: 0.066 local terms energy: -112.294513 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -19.169 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -266.648918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.648918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.710510 (E_RNA) where: Base-Base interactions energy: -184.189 where: short stacking energy: -75.934 Base-Backbone interact. energy: 0.716 local terms energy: -83.237149 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -16.818 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -198.814054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.814054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.710217 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -49.804 Base-Backbone interact. energy: 1.677 local terms energy: -87.160473 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -433.372313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.372313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.376102 (E_RNA) where: Base-Base interactions energy: -288.303 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.190 local terms energy: -144.882746 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -394.061905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.061905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399833 (E_RNA) where: Base-Base interactions energy: -269.953 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.737 local terms energy: -123.709753 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -379.067615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.067615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.102507 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -116.050 Base-Backbone interact. energy: -1.263 local terms energy: -122.169467 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -24.993 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: 190 Temperature: 1.050000 Total energy: -400.799818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.826201 (E_RNA) where: Base-Base interactions energy: -260.029 where: short stacking energy: -111.574 Base-Backbone interact. energy: -1.530 local terms energy: -139.267362 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -36.466 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: 190 Temperature: 1.100000 Total energy: -380.094349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.094349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312291 (E_RNA) where: Base-Base interactions energy: -258.839 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.107 local terms energy: -121.366615 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -27.492 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: 190 Temperature: 1.150000 Total energy: -345.175244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.175244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327779 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -89.150 Base-Backbone interact. energy: 0.164 local terms energy: -109.813367 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -291.023713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.023713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.057526 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -77.306 Base-Backbone interact. energy: 0.264 local terms energy: -108.631604 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -16.670 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -240.257741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.257741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.320631 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -70.499 Base-Backbone interact. energy: -0.390 local terms energy: -83.603396 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -10.837 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -273.328337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.328337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328337 (E_RNA) where: Base-Base interactions energy: -183.400 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.424 local terms energy: -89.504037 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -12.682 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -209.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.787309 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.408 local terms energy: -80.799113 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -431.007076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.007076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.007076 (E_RNA) where: Base-Base interactions energy: -290.803 where: short stacking energy: -134.456 Base-Backbone interact. energy: 2.237 local terms energy: -142.440121 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 0.950000 Total energy: -392.568474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.568474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.585620 (E_RNA) where: Base-Base interactions energy: -273.479 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.048 local terms energy: -119.059217 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -26.327 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: 191 Temperature: 1.000000 Total energy: -390.351384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.396630 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.318 local terms energy: -134.153918 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -387.934630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.934630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.079381 (E_RNA) where: Base-Base interactions energy: -259.308 where: short stacking energy: -114.500 Base-Backbone interact. energy: -0.097 local terms energy: -128.674524 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -31.091 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: 191 Temperature: 1.100000 Total energy: -389.266097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.266097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424491 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.299 local terms energy: -129.532729 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -322.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.202764 (E_RNA) where: Base-Base interactions energy: -233.039 where: short stacking energy: -86.568 Base-Backbone interact. energy: 1.111 local terms energy: -90.274710 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -272.486219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.486219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.572215 (E_RNA) where: Base-Base interactions energy: -175.768 where: short stacking energy: -78.906 Base-Backbone interact. energy: 0.140 local terms energy: -96.943330 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -16.668 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -308.140253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.213867 (E_RNA) where: Base-Base interactions energy: -213.247 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.524 local terms energy: -94.443241 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -24.792 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -241.556519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.556519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.787143 (E_RNA) where: Base-Base interactions energy: -136.660 where: short stacking energy: -61.660 Base-Backbone interact. energy: -0.312 local terms energy: -104.815032 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -13.905 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -195.269717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.269717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.924305 (E_RNA) where: Base-Base interactions energy: -114.697 where: short stacking energy: -47.608 Base-Backbone interact. energy: 0.084 local terms energy: -82.311322 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -421.138363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.167002 (E_RNA) where: Base-Base interactions energy: -279.365 where: short stacking energy: -125.352 Base-Backbone interact. energy: -1.552 local terms energy: -140.250245 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -392.860062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.862128 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.521 local terms energy: -131.850238 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -394.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.693856 (E_RNA) where: Base-Base interactions energy: -270.605 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.232 local terms energy: -123.857521 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -392.285886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.673566 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.165 local terms energy: -141.214655 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -35.811 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -378.766465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.865836 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.026 local terms energy: -123.679077 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -346.307967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.307967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.361211 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.311 local terms energy: -118.341185 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -281.649275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.649275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.767293 (E_RNA) where: Base-Base interactions energy: -175.089 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.150 local terms energy: -106.528775 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -270.607449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.607449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.719617 (E_RNA) where: Base-Base interactions energy: -164.726 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.362 local terms energy: -105.631791 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -11.592 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -212.987439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.122372 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -57.295 Base-Backbone interact. energy: -0.590 local terms energy: -80.002107 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -4.630 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -206.332377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.394471 (E_RNA) where: Base-Base interactions energy: -123.340 where: short stacking energy: -52.121 Base-Backbone interact. energy: -0.751 local terms energy: -82.303584 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -424.781329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.820774 (E_RNA) where: Base-Base interactions energy: -282.703 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.457 local terms energy: -141.659971 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -406.995032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.995032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.062137 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -117.873 Base-Backbone interact. energy: -1.467 local terms energy: -140.620941 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -35.175 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: 193 Temperature: 1.000000 Total energy: -399.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.533272 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.256 local terms energy: -135.359572 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -29.943 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: 193 Temperature: 1.050000 Total energy: -400.148572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.148572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.181560 (E_RNA) where: Base-Base interactions energy: -267.424 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.479 local terms energy: -132.278680 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -367.962087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.962087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.164726 (E_RNA) where: Base-Base interactions energy: -257.207 where: short stacking energy: -103.944 Base-Backbone interact. energy: -1.289 local terms energy: -109.668585 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -30.677 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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -364.779080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.779080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847843 (E_RNA) where: Base-Base interactions energy: -242.480 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.130 local terms energy: -122.237576 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -31.318 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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -309.680893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.680893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.700550 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -79.195 Base-Backbone interact. energy: -1.111 local terms energy: -98.556960 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -20.490 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -224.850623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.850623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.266840 (E_RNA) where: Base-Base interactions energy: -139.265 where: short stacking energy: -65.507 Base-Backbone interact. energy: 1.683 local terms energy: -87.685545 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -8.877 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -315.002159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.217472 (E_RNA) where: Base-Base interactions energy: -212.574 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.456 local terms energy: -102.187945 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.789 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -233.800134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.068394 (E_RNA) where: Base-Base interactions energy: -140.566 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.164 local terms energy: -93.338554 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -6.576 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: 194 Temperature: 0.900000 Total energy: -426.763047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.763047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916299 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -123.345 Base-Backbone interact. energy: -0.083 local terms energy: -139.383944 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -412.180563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.180563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.210164 (E_RNA) where: Base-Base interactions energy: -279.610 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.099 local terms energy: -132.500692 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -407.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.910027 (E_RNA) where: Base-Base interactions energy: -271.575 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.094 local terms energy: -136.240447 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -37.277 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: 194 Temperature: 1.050000 Total energy: -373.964420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.964420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982199 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -107.003 Base-Backbone interact. energy: 0.642 local terms energy: -115.061180 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -350.438151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.469784 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.570 local terms energy: -125.514857 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -25.585 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -354.004272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.237707 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.362 local terms energy: -114.987210 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -328.030963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.030963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.144122 (E_RNA) where: Base-Base interactions energy: -221.343 where: short stacking energy: -93.166 Base-Backbone interact. energy: 0.512 local terms energy: -107.313118 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -27.241 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -255.385413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.385413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.798229 (E_RNA) where: Base-Base interactions energy: -150.629 where: short stacking energy: -61.073 Base-Backbone interact. energy: -0.537 local terms energy: -104.632225 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -15.918 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -281.409224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.409224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.653185 (E_RNA) where: Base-Base interactions energy: -192.657 where: short stacking energy: -76.550 Base-Backbone interact. energy: 4.841 local terms energy: -93.837429 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -19.990 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -231.374167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.703305 (E_RNA) where: Base-Base interactions energy: -140.813 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.929 local terms energy: -89.961018 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -432.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.445720 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.636 local terms energy: -137.636279 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.069 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -430.146152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.146152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.217598 (E_RNA) where: Base-Base interactions energy: -296.589 where: short stacking energy: -123.243 Base-Backbone interact. energy: -1.808 local terms energy: -131.821114 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -34.314 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -384.739514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.739514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.743491 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.525 local terms energy: -123.546841 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -369.356731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.396998 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -90.854 Base-Backbone interact. energy: -0.280 local terms energy: -119.523931 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -338.203656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.203656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.281660 (E_RNA) where: Base-Base interactions energy: -226.662 where: short stacking energy: -91.426 Base-Backbone interact. energy: 2.138 local terms energy: -113.757703 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -369.693776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.693776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772591 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.270 local terms energy: -111.255690 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -305.947702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.131890 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -73.756 Base-Backbone interact. energy: -1.210 local terms energy: -106.376573 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -256.387605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.685664 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.825 local terms energy: -101.925721 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -18.721 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -237.026266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.026266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.271891 (E_RNA) where: Base-Base interactions energy: -146.163 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.125 local terms energy: -90.983848 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -6.896 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -218.529721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.529721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.644619 (E_RNA) where: Base-Base interactions energy: -122.040 where: short stacking energy: -43.522 Base-Backbone interact. energy: 0.210 local terms energy: -96.815249 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -422.424933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.424933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.449069 (E_RNA) where: Base-Base interactions energy: -287.168 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.268 local terms energy: -135.013083 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -420.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.833824 (E_RNA) where: Base-Base interactions energy: -285.835 where: short stacking energy: -118.729 Base-Backbone interact. energy: 1.039 local terms energy: -136.037364 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -389.731276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.731276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.773898 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -117.714 Base-Backbone interact. energy: 3.298 local terms energy: -124.523664 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -383.806517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.806517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231498 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -106.273 Base-Backbone interact. energy: -2.914 local terms energy: -139.645960 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -373.436956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743548 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.842 local terms energy: -118.628532 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -26.408 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -352.254870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.254870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.523804 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -97.599 Base-Backbone interact. energy: -1.444 local terms energy: -117.259113 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -334.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.492099 (E_RNA) where: Base-Base interactions energy: -229.647 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.236 local terms energy: -104.609037 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -242.865880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.865880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905557 (E_RNA) where: Base-Base interactions energy: -140.562 where: short stacking energy: -54.268 Base-Backbone interact. energy: -0.169 local terms energy: -102.174384 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -10.791 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -237.490489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.510019 (E_RNA) where: Base-Base interactions energy: -139.204 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.761 local terms energy: -97.544737 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -10.597 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -227.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593779 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.063 local terms energy: -89.688581 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -436.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.065524 (E_RNA) where: Base-Base interactions energy: -291.008 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.260 local terms energy: -144.796844 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -414.434259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.434259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.494627 (E_RNA) where: Base-Base interactions energy: -270.744 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.403 local terms energy: -143.347620 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -401.811907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.811907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.129080 (E_RNA) where: Base-Base interactions energy: -269.105 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.326 local terms energy: -133.349710 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -382.523132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.645178 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.287 local terms energy: -123.688742 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -367.434185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.434185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.795280 (E_RNA) where: Base-Base interactions energy: -248.812 where: short stacking energy: -108.411 Base-Backbone interact. energy: 0.613 local terms energy: -119.595603 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -29.608 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -341.995834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412804 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.323 local terms energy: -108.541420 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -24.092 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -326.605197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.605197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.690995 (E_RNA) where: Base-Base interactions energy: -216.412 where: short stacking energy: -89.415 Base-Backbone interact. energy: -0.633 local terms energy: -109.646039 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -16.092 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: 197 Temperature: 1.250000 Total energy: -264.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779324 (E_RNA) where: Base-Base interactions energy: -173.377 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.741 local terms energy: -90.661357 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -12.233 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -225.725594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.725594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.929781 (E_RNA) where: Base-Base interactions energy: -144.672 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.584 local terms energy: -80.673638 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -7.487 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: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -186.975209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.975209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.387133 (E_RNA) where: Base-Base interactions energy: -107.178 where: short stacking energy: -53.108 Base-Backbone interact. energy: 1.416 local terms energy: -84.624952 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 3.412 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -420.089611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.089611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.091995 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -128.506 Base-Backbone interact. energy: 0.719 local terms energy: -131.754076 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -417.709807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.709807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.820998 (E_RNA) where: Base-Base interactions energy: -288.695 where: short stacking energy: -122.722 Base-Backbone interact. energy: -0.886 local terms energy: -128.240314 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -396.077421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.077421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101785 (E_RNA) where: Base-Base interactions energy: -262.745 where: short stacking energy: -111.535 Base-Backbone interact. energy: -1.766 local terms energy: -131.590768 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -33.019 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -376.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.892527 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.101 local terms energy: -129.362135 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -370.638965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.638965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.868265 (E_RNA) where: Base-Base interactions energy: -249.254 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.271 local terms energy: -121.343063 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.084 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -328.596676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.684941 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -100.810 Base-Backbone interact. energy: -1.031 local terms energy: -95.999212 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -326.942534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.000729 (E_RNA) where: Base-Base interactions energy: -209.395 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.458 local terms energy: -117.147140 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -21.118 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -283.048042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.048042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.065398 (E_RNA) where: Base-Base interactions energy: -184.695 where: short stacking energy: -76.075 Base-Backbone interact. energy: -0.506 local terms energy: -97.863814 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -19.504 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -209.491419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.559290 (E_RNA) where: Base-Base interactions energy: -116.920 where: short stacking energy: -54.313 Base-Backbone interact. energy: -0.103 local terms energy: -92.536287 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -8.553 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -208.886783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.886783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.389068 (E_RNA) where: Base-Base interactions energy: -112.507 where: short stacking energy: -50.288 Base-Backbone interact. energy: -1.025 local terms energy: -95.857526 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -425.556693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.556693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.685676 (E_RNA) where: Base-Base interactions energy: -289.152 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.163 local terms energy: -136.370925 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -412.189801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.189801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.201090 (E_RNA) where: Base-Base interactions energy: -276.623 where: short stacking energy: -119.068 Base-Backbone interact. energy: 1.808 local terms energy: -137.385477 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -38.436 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: 199 Temperature: 1.000000 Total energy: -394.387855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589414 (E_RNA) where: Base-Base interactions energy: -279.386 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.065 local terms energy: -115.138912 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -27.683 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -387.946794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.946794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.286506 (E_RNA) where: Base-Base interactions energy: -258.538 where: short stacking energy: -113.001 Base-Backbone interact. energy: 3.111 local terms energy: -132.858959 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -360.207351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.362397 (E_RNA) where: Base-Base interactions energy: -242.557 where: short stacking energy: -92.819 Base-Backbone interact. energy: 0.513 local terms energy: -118.318348 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -27.860 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -329.594995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.594995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.633445 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.255 local terms energy: -108.635829 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -292.139186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.139186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.233197 (E_RNA) where: Base-Base interactions energy: -189.944 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.500 local terms energy: -101.789120 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -19.039 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: 199 Temperature: 1.250000 Total energy: -282.248984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367691 (E_RNA) where: Base-Base interactions energy: -199.042 where: short stacking energy: -85.564 Base-Backbone interact. energy: -1.123 local terms energy: -82.202959 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -13.061 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -232.198370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.198370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.401000 (E_RNA) where: Base-Base interactions energy: -125.848 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.123 local terms energy: -106.429480 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -12.545 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -195.763299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.558101 (E_RNA) where: Base-Base interactions energy: -111.866 where: short stacking energy: -50.461 Base-Backbone interact. energy: -1.017 local terms energy: -83.674830 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -425.136320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.136320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.136320 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.150 local terms energy: -142.303557 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 0.950000 Total energy: -421.223762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.223762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.276264 (E_RNA) where: Base-Base interactions energy: -276.630 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.969 local terms energy: -143.678198 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -395.478637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.636224 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.010 local terms energy: -132.027939 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -32.743 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -345.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.242848 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -96.307 Base-Backbone interact. energy: -0.229 local terms energy: -120.240531 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -356.011806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.011806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.016922 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -103.274 Base-Backbone interact. energy: -0.845 local terms energy: -117.021607 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -365.589877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.589877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654640 (E_RNA) where: Base-Base interactions energy: -238.780 where: short stacking energy: -91.788 Base-Backbone interact. energy: -1.450 local terms energy: -125.424622 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -323.582793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.582793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.914486 (E_RNA) where: Base-Base interactions energy: -198.099 where: short stacking energy: -97.843 Base-Backbone interact. energy: -0.398 local terms energy: -125.417407 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -28.378 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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -253.649841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.649841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850091 (E_RNA) where: Base-Base interactions energy: -152.805 where: short stacking energy: -54.229 Base-Backbone interact. energy: 0.115 local terms energy: -101.159998 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -15.677 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -246.293456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.293456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.293456 (E_RNA) where: Base-Base interactions energy: -161.173 where: short stacking energy: -80.350 Base-Backbone interact. energy: -1.146 local terms energy: -83.974669 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -216.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.739042 (E_RNA) where: Base-Base interactions energy: -117.702 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.536 local terms energy: -98.501399 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -418.843769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.843769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938069 (E_RNA) where: Base-Base interactions energy: -281.146 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.913 local terms energy: -136.878661 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -39.088 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: 201 Temperature: 0.950000 Total energy: -421.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.833569 (E_RNA) where: Base-Base interactions energy: -262.104 where: short stacking energy: -123.662 Base-Backbone interact. energy: 0.091 local terms energy: -159.819881 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -407.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.745110 (E_RNA) where: Base-Base interactions energy: -269.613 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.580 local terms energy: -137.552755 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.702 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -381.821953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.821953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.879927 (E_RNA) where: Base-Base interactions energy: -254.157 where: short stacking energy: -114.038 Base-Backbone interact. energy: 1.475 local terms energy: -129.197816 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.157 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -362.946150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.993471 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.216 local terms energy: -119.103502 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -343.096849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.096849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190694 (E_RNA) where: Base-Base interactions energy: -243.398 where: short stacking energy: -93.036 Base-Backbone interact. energy: 0.506 local terms energy: -100.298553 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -20.121 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -320.481675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.481675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.638006 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -91.349 Base-Backbone interact. energy: -0.633 local terms energy: -108.939162 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -21.687 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -243.196700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.196700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.201830 (E_RNA) where: Base-Base interactions energy: -157.280 where: short stacking energy: -56.170 Base-Backbone interact. energy: -0.364 local terms energy: -85.557212 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -6.190 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -220.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.964323 (E_RNA) where: Base-Base interactions energy: -135.073 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.438 local terms energy: -85.453839 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -6.695 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -229.406511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.406511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.502363 (E_RNA) where: Base-Base interactions energy: -145.353 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.095 local terms energy: -84.054598 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -421.158598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.183693 (E_RNA) where: Base-Base interactions energy: -286.789 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.356 local terms energy: -134.039112 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -32.988 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: 202 Temperature: 0.950000 Total energy: -406.639461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.639461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.681779 (E_RNA) where: Base-Base interactions energy: -278.274 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.314 local terms energy: -128.093653 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -412.113616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.113616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.198672 (E_RNA) where: Base-Base interactions energy: -283.114 where: short stacking energy: -121.009 Base-Backbone interact. energy: -1.348 local terms energy: -127.736099 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -31.071 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -379.305516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.305516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.409860 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.157 local terms energy: -114.975057 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -34.036 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: 202 Temperature: 1.100000 Total energy: -363.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.125300 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.172 local terms energy: -121.206297 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -348.821807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.873845 (E_RNA) where: Base-Base interactions energy: -234.290 where: short stacking energy: -96.033 Base-Backbone interact. energy: -0.061 local terms energy: -114.522452 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -343.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489640 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -111.817 Base-Backbone interact. energy: -1.302 local terms energy: -95.509176 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -26.539 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -248.815791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.018198 (E_RNA) where: Base-Base interactions energy: -144.712 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.032 local terms energy: -105.274364 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -235.329573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.329573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.377918 (E_RNA) where: Base-Base interactions energy: -135.759 where: short stacking energy: -64.057 Base-Backbone interact. energy: 0.165 local terms energy: -99.784542 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -14.324 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -210.537946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.537946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.882204 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -51.290 Base-Backbone interact. energy: -0.373 local terms energy: -96.645619 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -431.859085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.859085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.877490 (E_RNA) where: Base-Base interactions energy: -290.697 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.751 local terms energy: -140.428685 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -415.314421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.314421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.517287 (E_RNA) where: Base-Base interactions energy: -279.395 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.191 local terms energy: -135.931273 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -32.129 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -388.946331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.949440 (E_RNA) where: Base-Base interactions energy: -258.711 where: short stacking energy: -102.681 Base-Backbone interact. energy: -1.394 local terms energy: -128.844431 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -33.679 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -383.238426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.719475 (E_RNA) where: Base-Base interactions energy: -255.066 where: short stacking energy: -112.780 Base-Backbone interact. energy: 1.321 local terms energy: -129.974273 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -34.700 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -364.198948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.198948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.236709 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.921 local terms energy: -121.375280 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -350.966577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.966577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.011999 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.126 local terms energy: -125.439064 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.218 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -348.391126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.391126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592221 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.273 local terms energy: -121.061848 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -27.640 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: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -286.123861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.123861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.154497 (E_RNA) where: Base-Base interactions energy: -191.067 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.441 local terms energy: -94.646421 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -16.356 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -247.043149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.043149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.296462 (E_RNA) where: Base-Base interactions energy: -144.376 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.086 local terms energy: -102.834824 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -19.227 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -222.495696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.495696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.038283 (E_RNA) where: Base-Base interactions energy: -131.250 where: short stacking energy: -48.837 Base-Backbone interact. energy: -2.219 local terms energy: -89.569034 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -440.797491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.797491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.964415 (E_RNA) where: Base-Base interactions energy: -297.653 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.307 local terms energy: -143.004499 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -405.742020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.742020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.742020 (E_RNA) where: Base-Base interactions energy: -279.748 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.024 local terms energy: -125.970779 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -31.430 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -385.374885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.442386 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -100.000 Base-Backbone interact. energy: -1.391 local terms energy: -121.721658 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -384.872034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.006486 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.026 local terms energy: -133.696085 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.508 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: 204 Temperature: 1.100000 Total energy: -359.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.558309 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.201 local terms energy: -125.077654 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -28.909 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -339.106676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.225421 (E_RNA) where: Base-Base interactions energy: -227.078 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.109 local terms energy: -112.038387 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -340.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909626 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.682 local terms energy: -131.075657 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -280.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.766323 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -81.022 Base-Backbone interact. energy: 0.431 local terms energy: -91.577179 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -212.796220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.796220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890029 (E_RNA) where: Base-Base interactions energy: -121.735 where: short stacking energy: -58.609 Base-Backbone interact. energy: -0.248 local terms energy: -90.907304 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -3.934 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -209.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.000356 (E_RNA) where: Base-Base interactions energy: -113.999 where: short stacking energy: -48.758 Base-Backbone interact. energy: 0.167 local terms energy: -96.167893 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -4.085 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: 205 Temperature: 0.900000 Total energy: -428.270049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.270049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.270049 (E_RNA) where: Base-Base interactions energy: -303.004 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.673 local terms energy: -124.592300 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: -0.000 (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: 205 Temperature: 0.950000 Total energy: -422.904148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.904148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.944093 (E_RNA) where: Base-Base interactions energy: -281.870 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.089 local terms energy: -140.985268 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.023 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -381.527115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.527115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.657523 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.750 local terms energy: -125.370156 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -392.010259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027738 (E_RNA) where: Base-Base interactions energy: -267.802 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.564 local terms energy: -123.661756 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -344.062231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.062231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.119795 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.233 local terms energy: -117.514612 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -353.852113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.852113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929411 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -98.618 Base-Backbone interact. energy: -1.849 local terms energy: -121.123302 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -334.569135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.569135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.678975 (E_RNA) where: Base-Base interactions energy: -227.308 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.503 local terms energy: -106.867170 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -25.463 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -269.635318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.635318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.896779 (E_RNA) where: Base-Base interactions energy: -171.827 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.443 local terms energy: -97.626664 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -18.119 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -244.278556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.278556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.480708 (E_RNA) where: Base-Base interactions energy: -145.017 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.591 local terms energy: -98.872368 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -12.091 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -200.235313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.235313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.138387 (E_RNA) where: Base-Base interactions energy: -109.927 where: short stacking energy: -47.073 Base-Backbone interact. energy: -1.436 local terms energy: -90.775514 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -431.749702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.755241 (E_RNA) where: Base-Base interactions energy: -292.734 where: short stacking energy: -137.808 Base-Backbone interact. energy: 0.086 local terms energy: -139.106760 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -410.485691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.485691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.587843 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.198 local terms energy: -133.020609 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -387.863236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.863236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.446444 (E_RNA) where: Base-Base interactions energy: -259.829 where: short stacking energy: -118.039 Base-Backbone interact. energy: 0.445 local terms energy: -129.062049 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -398.759974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.759974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.774016 (E_RNA) where: Base-Base interactions energy: -265.590 where: short stacking energy: -105.815 Base-Backbone interact. energy: -1.350 local terms energy: -131.834167 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -33.479 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: 206 Temperature: 1.100000 Total energy: -373.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364914 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -108.390 Base-Backbone interact. energy: -0.136 local terms energy: -129.217678 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -327.919811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.919811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962291 (E_RNA) where: Base-Base interactions energy: -216.183 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.071 local terms energy: -111.708541 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -27.233 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -271.152387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.520790 (E_RNA) where: Base-Base interactions energy: -162.053 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.539 local terms energy: -108.928784 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -321.072440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.072440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187303 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -89.843 Base-Backbone interact. energy: -1.575 local terms energy: -113.154994 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -25.821 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -198.701198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.701198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.903363 (E_RNA) where: Base-Base interactions energy: -110.036 where: short stacking energy: -47.693 Base-Backbone interact. energy: -1.526 local terms energy: -88.341579 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -235.695211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.695211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.711522 (E_RNA) where: Base-Base interactions energy: -135.223 where: short stacking energy: -58.361 Base-Backbone interact. energy: -1.095 local terms energy: -99.393985 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -429.236930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.236930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.236930 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.308 local terms energy: -134.965942 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.118 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -420.926367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.926367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.158261 (E_RNA) where: Base-Base interactions energy: -286.407 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.408 local terms energy: -134.343223 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -405.284165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.284165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.491369 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.191 local terms energy: -143.086232 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -33.205 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -379.490050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.490050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.928162 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -103.236 Base-Backbone interact. energy: -0.329 local terms energy: -129.381661 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.640 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -336.813800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.912304 (E_RNA) where: Base-Base interactions energy: -218.881 where: short stacking energy: -99.814 Base-Backbone interact. energy: -0.842 local terms energy: -117.189150 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -26.372 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: 207 Temperature: 1.150000 Total energy: -349.099061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.239935 (E_RNA) where: Base-Base interactions energy: -226.626 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.388 local terms energy: -122.226365 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -31.165 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -265.801532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.801532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.924917 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.769 local terms energy: -97.989229 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -274.579495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.579495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.627541 (E_RNA) where: Base-Base interactions energy: -168.158 where: short stacking energy: -70.799 Base-Backbone interact. energy: 0.013 local terms energy: -106.483169 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -19.353 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -201.707923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.707923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.493897 (E_RNA) where: Base-Base interactions energy: -105.637 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.463 local terms energy: -97.393755 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -205.631951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.631951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.554586 (E_RNA) where: Base-Base interactions energy: -107.539 where: short stacking energy: -50.100 Base-Backbone interact. energy: -0.096 local terms energy: -98.919321 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -440.557135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.557135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.740817 (E_RNA) where: Base-Base interactions energy: -295.481 where: short stacking energy: -126.599 Base-Backbone interact. energy: -1.929 local terms energy: -143.330445 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -420.296067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.296067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.567727 (E_RNA) where: Base-Base interactions energy: -278.267 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.364 local terms energy: -141.936160 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.586 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -413.438776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.438776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.462126 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -116.694 Base-Backbone interact. energy: -1.806 local terms energy: -137.908580 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -36.350 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -382.013072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.043391 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.119 local terms energy: -122.654756 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -361.967767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.967767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216432 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -102.400 Base-Backbone interact. energy: -1.221 local terms energy: -124.680416 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -335.244180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.244180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.244180 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -84.327 Base-Backbone interact. energy: -1.097 local terms energy: -117.946450 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -349.208662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.208662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.401532 (E_RNA) where: Base-Base interactions energy: -218.290 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.241 local terms energy: -130.870815 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -30.002 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -246.859035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.991137 (E_RNA) where: Base-Base interactions energy: -153.402 where: short stacking energy: -67.845 Base-Backbone interact. energy: -0.610 local terms energy: -92.979172 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -9.113 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -231.680805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.680805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.029086 (E_RNA) where: Base-Base interactions energy: -129.829 where: short stacking energy: -57.992 Base-Backbone interact. energy: -1.507 local terms energy: -103.693108 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -201.573331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.573331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.217067 (E_RNA) where: Base-Base interactions energy: -107.327 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.614 local terms energy: -95.276147 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 1.644 (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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -411.626589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.626589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.714597 (E_RNA) where: Base-Base interactions energy: -286.292 where: short stacking energy: -120.612 Base-Backbone interact. energy: 0.117 local terms energy: -125.539462 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -33.965 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: 209 Temperature: 0.950000 Total energy: -425.189612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.189612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.432157 (E_RNA) where: Base-Base interactions energy: -286.258 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.329 local terms energy: -138.845683 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -35.643 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -405.023243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.078556 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -107.850 Base-Backbone interact. energy: 1.274 local terms energy: -132.218511 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -370.377338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.377338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682286 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.097 local terms energy: -118.193989 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -366.125088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.125088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282365 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -102.972 Base-Backbone interact. energy: -1.641 local terms energy: -121.362585 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -335.803199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.803199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.840823 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.767 local terms energy: -116.676722 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -349.260009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.260009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.316254 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -98.095 Base-Backbone interact. energy: 0.035 local terms energy: -104.539552 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -23.457 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -189.900601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.900601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069340 (E_RNA) where: Base-Base interactions energy: -123.890 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.597 local terms energy: -65.582538 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -1.930 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -263.677824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763341 (E_RNA) where: Base-Base interactions energy: -165.442 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.277 local terms energy: -98.044365 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -13.321 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -187.223194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.283125 (E_RNA) where: Base-Base interactions energy: -109.737 where: short stacking energy: -58.473 Base-Backbone interact. energy: 0.319 local terms energy: -80.865103 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -441.160324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.160324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289506 (E_RNA) where: Base-Base interactions energy: -289.898 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.060 local terms energy: -151.331961 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -418.258274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.258274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.258274 (E_RNA) where: Base-Base interactions energy: -273.837 where: short stacking energy: -115.642 Base-Backbone interact. energy: -1.156 local terms energy: -143.265315 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -399.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415306 (E_RNA) where: Base-Base interactions energy: -269.996 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.128 local terms energy: -129.291686 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -377.716785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812591 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -99.443 Base-Backbone interact. energy: -2.152 local terms energy: -130.865440 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -33.041 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -354.822406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.822406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.899182 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.491 local terms energy: -107.746426 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -336.280827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.493148 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.594 local terms energy: -108.979699 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -323.265164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.401492 (E_RNA) where: Base-Base interactions energy: -211.823 where: short stacking energy: -97.322 Base-Backbone interact. energy: -0.913 local terms energy: -110.665379 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -20.270 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: 210 Temperature: 1.250000 Total energy: -230.716284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.716284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.856319 (E_RNA) where: Base-Base interactions energy: -142.603 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.415 local terms energy: -87.838048 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -9.478 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -256.999396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284150 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -57.678 Base-Backbone interact. energy: -0.548 local terms energy: -93.514419 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -11.385 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: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -222.427371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.427371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.441777 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -66.640 Base-Backbone interact. energy: 1.181 local terms energy: -79.116366 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -12.757 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -428.449511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.449511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.449511 (E_RNA) where: Base-Base interactions energy: -281.209 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.226 local terms energy: -147.015020 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 0.950000 Total energy: -406.557893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.557893 (E_RNA) where: Base-Base interactions energy: -265.249 where: short stacking energy: -120.181 Base-Backbone interact. energy: 1.259 local terms energy: -142.568752 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -402.248829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.248829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.319513 (E_RNA) where: Base-Base interactions energy: -268.725 where: short stacking energy: -124.348 Base-Backbone interact. energy: -0.309 local terms energy: -133.284787 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -374.643677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.643677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716587 (E_RNA) where: Base-Base interactions energy: -251.681 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.766 local terms energy: -122.269632 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -366.767353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.767353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.958541 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.390 local terms energy: -121.035886 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -336.783098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.806716 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.761 local terms energy: -118.091555 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -322.655790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.655790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.750795 (E_RNA) where: Base-Base interactions energy: -211.118 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.397 local terms energy: -111.236514 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -283.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.323988 (E_RNA) where: Base-Base interactions energy: -185.593 where: short stacking energy: -68.632 Base-Backbone interact. energy: 2.460 local terms energy: -100.191076 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -15.766 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -217.211485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.211485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952687 (E_RNA) where: Base-Base interactions energy: -118.539 where: short stacking energy: -60.114 Base-Backbone interact. energy: 0.758 local terms energy: -100.170826 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -216.674660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008748 (E_RNA) where: Base-Base interactions energy: -129.038 where: short stacking energy: -51.219 Base-Backbone interact. energy: -1.222 local terms energy: -86.748666 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -3.488 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -436.828938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919587 (E_RNA) where: Base-Base interactions energy: -297.260 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.024 local terms energy: -139.635087 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -39.860 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -404.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.318472 (E_RNA) where: Base-Base interactions energy: -271.891 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.008 local terms energy: -132.419705 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -402.863420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.863420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.886895 (E_RNA) where: Base-Base interactions energy: -260.818 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.226 local terms energy: -141.843270 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.828 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: 212 Temperature: 1.050000 Total energy: -388.326303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595541 (E_RNA) where: Base-Base interactions energy: -267.861 where: short stacking energy: -108.008 Base-Backbone interact. energy: 0.829 local terms energy: -121.563322 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -345.613725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.613725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.635740 (E_RNA) where: Base-Base interactions energy: -225.213 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.414 local terms energy: -120.009514 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -24.849 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -331.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519654 (E_RNA) where: Base-Base interactions energy: -206.178 where: short stacking energy: -82.336 Base-Backbone interact. energy: 0.348 local terms energy: -125.689740 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -23.517 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -342.782700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.782700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809480 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.195 local terms energy: -123.465297 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -291.825461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.825461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.927243 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.395 local terms energy: -88.073270 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -19.832 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -223.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.413936 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -55.872 Base-Backbone interact. energy: 0.412 local terms energy: -87.761762 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -7.042 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -254.190116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.190116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.193340 (E_RNA) where: Base-Base interactions energy: -166.314 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.842 local terms energy: -87.037173 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -439.679369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.679369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.710133 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.451 local terms energy: -148.288364 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -43.384 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -404.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.093750 (E_RNA) where: Base-Base interactions energy: -266.458 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.685 local terms energy: -136.950941 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -395.861318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.861318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.925500 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.596 local terms energy: -129.988596 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -33.781 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: 213 Temperature: 1.050000 Total energy: -387.497040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586097 (E_RNA) where: Base-Base interactions energy: -261.746 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.230 local terms energy: -125.610049 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -30.880 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -367.365026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.365026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412818 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -108.283 Base-Backbone interact. energy: -1.105 local terms energy: -122.066975 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -343.830766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.830766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.005174 (E_RNA) where: Base-Base interactions energy: -227.410 where: short stacking energy: -91.037 Base-Backbone interact. energy: 0.003 local terms energy: -116.598834 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -329.099435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.099435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.150201 (E_RNA) where: Base-Base interactions energy: -217.980 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.925 local terms energy: -110.245469 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -321.446913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530386 (E_RNA) where: Base-Base interactions energy: -215.811 where: short stacking energy: -89.413 Base-Backbone interact. energy: 1.534 local terms energy: -107.253303 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -23.984 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -229.949145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.230832 (E_RNA) where: Base-Base interactions energy: -139.747 where: short stacking energy: -64.228 Base-Backbone interact. energy: -1.385 local terms energy: -89.098744 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -6.583 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -244.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.034539 (E_RNA) where: Base-Base interactions energy: -153.139 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.601 local terms energy: -91.294022 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -419.720759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.720759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.751479 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.748 local terms energy: -138.722330 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -432.776753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.776753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.823839 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.326 local terms energy: -142.256190 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -395.091867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.091867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.473915 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -106.306 Base-Backbone interact. energy: -1.326 local terms energy: -135.654458 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -373.111711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.111711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.624407 (E_RNA) where: Base-Base interactions energy: -242.988 where: short stacking energy: -112.082 Base-Backbone interact. energy: -0.544 local terms energy: -130.091911 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -30.606 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -353.835933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.835933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.923293 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.256 local terms energy: -109.339861 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -384.395703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.532677 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.060 local terms energy: -125.738076 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -347.032476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.032476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.362121 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.099 local terms energy: -112.621985 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -32.322 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -322.796456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.796456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.273480 (E_RNA) where: Base-Base interactions energy: -223.351 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.480 local terms energy: -99.442666 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -17.557 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -248.128993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.128993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.215780 (E_RNA) where: Base-Base interactions energy: -153.050 where: short stacking energy: -67.871 Base-Backbone interact. energy: -0.311 local terms energy: -94.854586 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -14.439 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -214.001703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.001703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.001703 (E_RNA) where: Base-Base interactions energy: -135.000 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.291 local terms energy: -78.711197 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -3.129 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -421.457587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.457587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.548572 (E_RNA) where: Base-Base interactions energy: -274.648 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.721 local terms energy: -146.179601 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -430.633701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.633701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.761043 (E_RNA) where: Base-Base interactions energy: -289.230 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.092 local terms energy: -141.439656 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -387.270355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.285968 (E_RNA) where: Base-Base interactions energy: -250.944 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.339 local terms energy: -136.003491 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -33.119 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -396.896107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.896107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896107 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.749 local terms energy: -130.943878 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: -0.000 (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: 215 Temperature: 1.100000 Total energy: -354.676985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.984991 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -95.376 Base-Backbone interact. energy: 0.134 local terms energy: -126.515698 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -362.141096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.141096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.145152 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -98.723 Base-Backbone interact. energy: 0.622 local terms energy: -133.247207 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -353.945056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.945056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.001006 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.440 local terms energy: -116.257858 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -28.688 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -264.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.214717 (E_RNA) where: Base-Base interactions energy: -166.414 where: short stacking energy: -81.211 Base-Backbone interact. energy: -1.054 local terms energy: -96.747367 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -14.458 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -282.260956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.299748 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.247 local terms energy: -90.849098 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -21.196 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -213.953588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.953588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.771132 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.062 local terms energy: -87.206524 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -427.347450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.347450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373443 (E_RNA) where: Base-Base interactions energy: -281.425 where: short stacking energy: -118.511 Base-Backbone interact. energy: -0.437 local terms energy: -145.511843 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -410.148928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.148928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.319107 (E_RNA) where: Base-Base interactions energy: -272.575 where: short stacking energy: -126.956 Base-Backbone interact. energy: 0.888 local terms energy: -138.631885 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -385.158884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.158884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221199 (E_RNA) where: Base-Base interactions energy: -243.666 where: short stacking energy: -104.647 Base-Backbone interact. energy: -0.809 local terms energy: -140.746032 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -36.093 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -398.640545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.640545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.640545 (E_RNA) where: Base-Base interactions energy: -266.158 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.040 local terms energy: -132.442826 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -359.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.961754 (E_RNA) where: Base-Base interactions energy: -236.523 where: short stacking energy: -94.445 Base-Backbone interact. energy: 0.108 local terms energy: -123.546505 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -369.943785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.943785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.946901 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.526 local terms energy: -122.958603 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -351.869314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.869314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.881044 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.602 local terms energy: -119.067391 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -240.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701902 (E_RNA) where: Base-Base interactions energy: -150.971 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.315 local terms energy: -89.415533 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -6.744 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -290.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.874141 (E_RNA) where: Base-Base interactions energy: -199.677 where: short stacking energy: -63.422 Base-Backbone interact. energy: 0.127 local terms energy: -91.323297 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -235.089431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117232 (E_RNA) where: Base-Base interactions energy: -142.585 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.284 local terms energy: -93.248148 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -427.046002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.046002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084982 (E_RNA) where: Base-Base interactions energy: -288.366 where: short stacking energy: -140.460 Base-Backbone interact. energy: 0.903 local terms energy: -139.621422 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -40.860 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -424.841993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.841993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.998894 (E_RNA) where: Base-Base interactions energy: -284.625 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.870 local terms energy: -139.503831 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -383.010299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.010299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.071005 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.275 local terms energy: -119.993330 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -27.795 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: 217 Temperature: 1.050000 Total energy: -361.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607966 (E_RNA) where: Base-Base interactions energy: -245.619 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.820 local terms energy: -115.168999 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -389.637464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.637464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.648828 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.154 local terms energy: -127.850461 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -34.874 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -370.333045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.333045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403386 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -100.637 Base-Backbone interact. energy: -1.019 local terms energy: -134.239908 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -34.652 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -349.039292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.039292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.125359 (E_RNA) where: Base-Base interactions energy: -235.116 where: short stacking energy: -94.962 Base-Backbone interact. energy: -1.696 local terms energy: -112.313496 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -20.328 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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -337.027525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.027525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.045313 (E_RNA) where: Base-Base interactions energy: -221.003 where: short stacking energy: -95.633 Base-Backbone interact. energy: -0.227 local terms energy: -115.814631 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -26.688 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -260.924196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.924196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.930414 (E_RNA) where: Base-Base interactions energy: -172.510 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.534 local terms energy: -87.885996 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -10.852 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -212.329991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.329991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.112748 (E_RNA) where: Base-Base interactions energy: -123.927 where: short stacking energy: -53.160 Base-Backbone interact. energy: -0.824 local terms energy: -88.361448 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -439.537739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.537739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642605 (E_RNA) where: Base-Base interactions energy: -293.872 where: short stacking energy: -125.162 Base-Backbone interact. energy: -1.499 local terms energy: -144.272315 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -41.402 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -409.961820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.961820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024367 (E_RNA) where: Base-Base interactions energy: -269.543 where: short stacking energy: -123.645 Base-Backbone interact. energy: -1.414 local terms energy: -139.067948 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -383.733575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.733575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.865442 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -106.830 Base-Backbone interact. energy: -1.589 local terms energy: -136.818843 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -31.717 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -395.627043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.897986 (E_RNA) where: Base-Base interactions energy: -265.556 where: short stacking energy: -113.564 Base-Backbone interact. energy: -1.556 local terms energy: -128.785702 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -392.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.976707 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -115.020 Base-Backbone interact. energy: -1.398 local terms energy: -127.483740 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -31.493 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -376.274938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.274938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.670584 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.310 local terms energy: -123.794318 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -36.013 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -346.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857304 (E_RNA) where: Base-Base interactions energy: -231.352 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.531 local terms energy: -114.974418 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -308.061307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.061307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369261 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.303 local terms energy: -99.597759 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -24.270 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -256.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.200155 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -69.642 Base-Backbone interact. energy: 0.542 local terms energy: -102.073486 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -12.522 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -215.652905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.652905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.887796 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.509 local terms energy: -63.599534 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -430.811749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.811749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.887661 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -124.185 Base-Backbone interact. energy: -1.307 local terms energy: -145.521075 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -41.189 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -411.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.315352 (E_RNA) where: Base-Base interactions energy: -267.306 where: short stacking energy: -116.870 Base-Backbone interact. energy: -0.797 local terms energy: -143.212184 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -374.096269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115562 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -105.357 Base-Backbone interact. energy: -1.812 local terms energy: -130.835259 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -32.356 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: 219 Temperature: 1.050000 Total energy: -398.227585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.227585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289720 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -126.450 Base-Backbone interact. energy: 2.273 local terms energy: -127.448257 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -366.179174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.179174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.254663 (E_RNA) where: Base-Base interactions energy: -239.548 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.532 local terms energy: -126.173904 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -366.140047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.140047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.210182 (E_RNA) where: Base-Base interactions energy: -246.238 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.206 local terms energy: -119.766461 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -33.804 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -326.946190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.946190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.966370 (E_RNA) where: Base-Base interactions energy: -213.105 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.466 local terms energy: -113.394482 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -243.602969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.602969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.838494 (E_RNA) where: Base-Base interactions energy: -142.593 where: short stacking energy: -49.608 Base-Backbone interact. energy: -0.697 local terms energy: -100.548520 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -13.283 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -290.569957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.569957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.637551 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -89.806 Base-Backbone interact. energy: 0.927 local terms energy: -97.878066 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -19.070 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: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -183.577591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.577591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.318810 (E_RNA) where: Base-Base interactions energy: -103.471 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.792 local terms energy: -83.055963 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -431.540127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.540127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.665477 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.519 local terms energy: -137.117835 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.204 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: 220 Temperature: 0.950000 Total energy: -415.474842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.474842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.516049 (E_RNA) where: Base-Base interactions energy: -281.368 where: short stacking energy: -111.228 Base-Backbone interact. energy: -1.542 local terms energy: -132.605903 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -30.948 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -421.680186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.680186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.681610 (E_RNA) where: Base-Base interactions energy: -277.949 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.595 local terms energy: -143.136909 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.859 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -363.176579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.176579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.438090 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.130 local terms energy: -131.932897 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -365.959361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.959361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064287 (E_RNA) where: Base-Base interactions energy: -244.300 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.758 local terms energy: -121.006357 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -30.580 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: 220 Temperature: 1.150000 Total energy: -366.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.059552 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -108.930 Base-Backbone interact. energy: -1.184 local terms energy: -125.716934 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -290.200659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.200659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.458311 (E_RNA) where: Base-Base interactions energy: -177.917 where: short stacking energy: -64.806 Base-Backbone interact. energy: -2.574 local terms energy: -109.966727 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -17.756 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -325.289422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.324117 (E_RNA) where: Base-Base interactions energy: -216.986 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.180 local terms energy: -108.157831 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -23.654 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -206.938964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.938964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.496399 (E_RNA) where: Base-Base interactions energy: -107.399 where: short stacking energy: -50.462 Base-Backbone interact. energy: -1.241 local terms energy: -100.856391 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -221.929176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.929176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125862 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -57.457 Base-Backbone interact. energy: -1.135 local terms energy: -69.958601 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -424.719534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.719534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.719534 (E_RNA) where: Base-Base interactions energy: -279.120 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.399 local terms energy: -145.200865 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -427.201953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.201953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.327071 (E_RNA) where: Base-Base interactions energy: -295.928 where: short stacking energy: -130.397 Base-Backbone interact. energy: 0.283 local terms energy: -131.682085 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -419.320894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.320894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.582201 (E_RNA) where: Base-Base interactions energy: -279.237 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.297 local terms energy: -140.047735 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -373.704877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.918967 (E_RNA) where: Base-Base interactions energy: -247.736 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.063 local terms energy: -126.119915 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -33.307 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -381.907099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.907099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104889 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.251 local terms energy: -125.571597 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -327.807631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.807631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.193167 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -88.610 Base-Backbone interact. energy: 1.232 local terms energy: -125.634226 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -345.559523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.559523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.650667 (E_RNA) where: Base-Base interactions energy: -231.458 where: short stacking energy: -93.588 Base-Backbone interact. energy: 1.138 local terms energy: -115.330802 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -31.558 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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -303.649001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.649001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890008 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -76.834 Base-Backbone interact. energy: 0.002 local terms energy: -98.417267 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -20.828 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -195.036401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.036401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718223 (E_RNA) where: Base-Base interactions energy: -104.755 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.206 local terms energy: -90.757709 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -10.053 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -248.809110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.809110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.970807 (E_RNA) where: Base-Base interactions energy: -158.018 where: short stacking energy: -65.382 Base-Backbone interact. energy: -1.037 local terms energy: -89.915878 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.395 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -426.384348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.384348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.486899 (E_RNA) where: Base-Base interactions energy: -284.924 where: short stacking energy: -123.092 Base-Backbone interact. energy: -1.027 local terms energy: -140.535223 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -406.755849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.755849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.840287 (E_RNA) where: Base-Base interactions energy: -274.606 where: short stacking energy: -114.678 Base-Backbone interact. energy: 0.476 local terms energy: -132.710922 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -32.579 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: 222 Temperature: 1.000000 Total energy: -383.353193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.370694 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -102.106 Base-Backbone interact. energy: 0.656 local terms energy: -126.536741 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -401.979160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.979160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.979160 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.986 local terms energy: -139.516802 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 1.100000 Total energy: -405.743181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.743181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.785542 (E_RNA) where: Base-Base interactions energy: -262.742 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.037 local terms energy: -143.006006 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -295.666875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752441 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -73.302 Base-Backbone interact. energy: 0.522 local terms energy: -103.800010 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -17.184 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -302.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.098307 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -72.083 Base-Backbone interact. energy: 1.155 local terms energy: -108.162516 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -348.761840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.761840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.788155 (E_RNA) where: Base-Base interactions energy: -226.591 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.550 local terms energy: -121.647921 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -30.404 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -281.578673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.578673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.734769 (E_RNA) where: Base-Base interactions energy: -196.421 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.389 local terms energy: -84.924853 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -14.889 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: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -203.340979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555926 (E_RNA) where: Base-Base interactions energy: -123.450 where: short stacking energy: -43.173 Base-Backbone interact. energy: 0.935 local terms energy: -81.040353 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -5.752 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -450.920797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939048 (E_RNA) where: Base-Base interactions energy: -296.223 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.618 local terms energy: -154.098420 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -401.794714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.794714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834709 (E_RNA) where: Base-Base interactions energy: -283.679 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.542 local terms energy: -117.613975 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -406.054173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.054173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.058735 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -126.333 Base-Backbone interact. energy: -1.213 local terms energy: -141.522036 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -36.271 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: 223 Temperature: 1.050000 Total energy: -393.960871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.210423 (E_RNA) where: Base-Base interactions energy: -271.883 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.106 local terms energy: -122.220555 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -39.666 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: 223 Temperature: 1.100000 Total energy: -395.562971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580824 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.020 local terms energy: -125.989945 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -335.983515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.983515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.358432 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -85.908 Base-Backbone interact. energy: 0.111 local terms energy: -108.755615 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -296.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.489352 (E_RNA) where: Base-Base interactions energy: -196.103 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.103 local terms energy: -100.284026 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -19.770 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: 223 Temperature: 1.250000 Total energy: -319.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.076185 (E_RNA) where: Base-Base interactions energy: -216.252 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.319 local terms energy: -103.504934 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -26.040 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -306.538641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.538641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.070666 (E_RNA) where: Base-Base interactions energy: -199.151 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.616 local terms energy: -107.303738 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -232.206530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.206530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.271404 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.559 local terms energy: -83.510718 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -14.415 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -439.748182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.748182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.848950 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.778 local terms energy: -150.937148 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -412.976591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.976591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073763 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.541 local terms energy: -138.309058 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -29.537 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: 224 Temperature: 1.000000 Total energy: -406.224482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.224482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.463794 (E_RNA) where: Base-Base interactions energy: -273.885 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.110 local terms energy: -132.468263 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -361.326627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.326627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564173 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.701 local terms energy: -117.775911 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -362.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.054915 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -106.393 Base-Backbone interact. energy: -1.916 local terms energy: -118.122717 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -26.570 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -361.812792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.812792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.902356 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.870 local terms energy: -114.145877 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -282.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.958572 (E_RNA) where: Base-Base interactions energy: -179.300 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.171 local terms energy: -103.487177 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -333.685641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.685641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753506 (E_RNA) where: Base-Base interactions energy: -218.845 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.598 local terms energy: -114.310331 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -29.619 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -244.909101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.909101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.499424 (E_RNA) where: Base-Base interactions energy: -144.792 where: short stacking energy: -66.948 Base-Backbone interact. energy: 0.334 local terms energy: -101.041856 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -13.304 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -254.347214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.347214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.367249 (E_RNA) where: Base-Base interactions energy: -165.562 where: short stacking energy: -60.758 Base-Backbone interact. energy: -0.333 local terms energy: -88.472224 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -11.403 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -438.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.486511 (E_RNA) where: Base-Base interactions energy: -287.821 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.117 local terms energy: -150.548556 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: -0.000 (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: 225 Temperature: 0.950000 Total energy: -406.038222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.038222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097008 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -121.030 Base-Backbone interact. energy: -0.999 local terms energy: -137.056579 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -420.205104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.205104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.247977 (E_RNA) where: Base-Base interactions energy: -282.426 where: short stacking energy: -123.103 Base-Backbone interact. energy: 1.154 local terms energy: -138.975550 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -376.019034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.188958 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.195 local terms energy: -116.794715 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -369.262805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.262805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.356858 (E_RNA) where: Base-Base interactions energy: -239.901 where: short stacking energy: -100.894 Base-Backbone interact. energy: -1.015 local terms energy: -128.440955 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -352.223995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.223995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452811 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -100.719 Base-Backbone interact. energy: -1.248 local terms energy: -109.440171 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -306.997412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.997412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.034375 (E_RNA) where: Base-Base interactions energy: -196.615 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.486 local terms energy: -109.933016 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -242.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.363311 (E_RNA) where: Base-Base interactions energy: -145.854 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.296 local terms energy: -96.213434 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -11.973 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -291.891762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.891762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.906053 (E_RNA) where: Base-Base interactions energy: -179.495 where: short stacking energy: -74.506 Base-Backbone interact. energy: -1.262 local terms energy: -111.148911 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -20.230 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -207.254317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.254317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.273121 (E_RNA) where: Base-Base interactions energy: -126.263 where: short stacking energy: -58.805 Base-Backbone interact. energy: 0.224 local terms energy: -81.234082 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -430.364249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.364249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.509235 (E_RNA) where: Base-Base interactions energy: -281.456 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.734 local terms energy: -148.319631 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -402.823104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.823104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.054433 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -105.321 Base-Backbone interact. energy: -2.838 local terms energy: -127.043134 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -368.189903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.189903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625377 (E_RNA) where: Base-Base interactions energy: -239.616 where: short stacking energy: -94.583 Base-Backbone interact. energy: -1.435 local terms energy: -127.575161 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -409.473888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.473888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.563072 (E_RNA) where: Base-Base interactions energy: -267.321 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.648 local terms energy: -141.594052 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -41.008 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -402.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.034358 (E_RNA) where: Base-Base interactions energy: -258.877 where: short stacking energy: -111.832 Base-Backbone interact. energy: -0.111 local terms energy: -144.046287 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -357.474075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.474075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.594904 (E_RNA) where: Base-Base interactions energy: -227.973 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.938 local terms energy: -128.683386 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -29.934 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: 226 Temperature: 1.200000 Total energy: -298.612443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.612443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.873623 (E_RNA) where: Base-Base interactions energy: -186.815 where: short stacking energy: -74.120 Base-Backbone interact. energy: -0.647 local terms energy: -111.411648 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -21.729 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -264.959840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.959840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.108127 (E_RNA) where: Base-Base interactions energy: -174.121 where: short stacking energy: -70.399 Base-Backbone interact. energy: -1.603 local terms energy: -89.384326 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -13.563 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -211.349823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.349823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.236828 (E_RNA) where: Base-Base interactions energy: -119.935 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.260 local terms energy: -94.040850 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -218.480056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.480056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.932366 (E_RNA) where: Base-Base interactions energy: -130.522 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.226 local terms energy: -88.184583 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -21.276 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -434.851757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.851757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.851757 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.245 local terms energy: -138.825839 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: -0.000 (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: 227 Temperature: 0.950000 Total energy: -416.558716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.558716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.786511 (E_RNA) where: Base-Base interactions energy: -283.926 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.721 local terms energy: -132.139637 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.018 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -388.857741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.857741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.873473 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.096 local terms energy: -124.204608 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -31.654 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -413.515747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.515747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.522576 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -124.174 Base-Backbone interact. energy: -0.600 local terms energy: -125.128187 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -372.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.278640 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.036 local terms energy: -128.037556 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -34.312 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -324.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.890116 (E_RNA) where: Base-Base interactions energy: -199.685 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.045 local terms energy: -125.160014 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -23.835 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: 227 Temperature: 1.200000 Total energy: -311.004961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.004961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.030421 (E_RNA) where: Base-Base interactions energy: -213.380 where: short stacking energy: -80.818 Base-Backbone interact. energy: -0.585 local terms energy: -97.065844 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -269.943597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.943597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.996850 (E_RNA) where: Base-Base interactions energy: -161.525 where: short stacking energy: -72.829 Base-Backbone interact. energy: 2.479 local terms energy: -110.950293 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -17.591 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -195.009813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.009813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.263266 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.674 local terms energy: -82.098552 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -7.209 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -227.101817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.101817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.688505 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.795 local terms energy: -98.250127 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 7.587 (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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -432.330458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.330458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.330458 (E_RNA) where: Base-Base interactions energy: -288.341 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.009 local terms energy: -143.980151 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -0.000 (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: 228 Temperature: 0.950000 Total energy: -407.049771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.049771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264867 (E_RNA) where: Base-Base interactions energy: -276.308 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.590 local terms energy: -130.366720 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -33.459 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -407.903280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.903280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.275339 (E_RNA) where: Base-Base interactions energy: -281.536 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.091 local terms energy: -126.648999 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -392.881875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178058 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.095 local terms energy: -130.938374 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -30.943 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -381.668033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.668033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.847904 (E_RNA) where: Base-Base interactions energy: -247.199 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.190 local terms energy: -134.458185 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -36.030 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -324.822369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022827 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -81.141 Base-Backbone interact. energy: -0.104 local terms energy: -115.926090 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -22.040 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: 228 Temperature: 1.200000 Total energy: -309.022528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.022528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.318760 (E_RNA) where: Base-Base interactions energy: -206.989 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.364 local terms energy: -101.965522 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -18.609 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -272.532205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.532205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804447 (E_RNA) where: Base-Base interactions energy: -177.822 where: short stacking energy: -84.098 Base-Backbone interact. energy: -0.118 local terms energy: -94.864787 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -22.284 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -259.159298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.159298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.005367 (E_RNA) where: Base-Base interactions energy: -168.806 where: short stacking energy: -68.282 Base-Backbone interact. energy: 0.065 local terms energy: -95.264015 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -206.308955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.308955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829569 (E_RNA) where: Base-Base interactions energy: -117.523 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.540 local terms energy: -88.766502 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -8.296 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -428.660497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.660497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.670451 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.015 local terms energy: -155.348652 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -432.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.539183 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -131.594 Base-Backbone interact. energy: 1.730 local terms energy: -144.962587 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -39.236 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: 229 Temperature: 1.000000 Total energy: -419.972536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.972536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.005868 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -107.657 Base-Backbone interact. energy: 0.150 local terms energy: -136.179921 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -29.709 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: 229 Temperature: 1.050000 Total energy: -399.660081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.660081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.796598 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.020 local terms energy: -139.456313 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -41.754 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -364.441653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.478528 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -104.788 Base-Backbone interact. energy: 1.453 local terms energy: -115.931724 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -28.425 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -325.235879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.235879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358103 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.335 local terms energy: -110.324486 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -24.946 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: 229 Temperature: 1.200000 Total energy: -308.090112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.180354 (E_RNA) where: Base-Base interactions energy: -212.891 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.954 local terms energy: -94.335679 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -249.765208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.765208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.028918 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -62.174 Base-Backbone interact. energy: 1.004 local terms energy: -101.842755 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -10.408 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -229.136714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.136714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266657 (E_RNA) where: Base-Base interactions energy: -126.810 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.588 local terms energy: -101.868166 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -10.482 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -248.931865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.931865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.933009 (E_RNA) where: Base-Base interactions energy: -156.580 where: short stacking energy: -70.200 Base-Backbone interact. energy: 0.517 local terms energy: -92.870443 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -14.312 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -433.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.633436 (E_RNA) where: Base-Base interactions energy: -288.352 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.143 local terms energy: -145.138175 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -43.490 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -430.096543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.096543 (E_RNA) where: Base-Base interactions energy: -281.053 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.774 local terms energy: -148.269599 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: -0.000 (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: 230 Temperature: 1.000000 Total energy: -398.817486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.817486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.817486 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.052 local terms energy: -133.531413 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.050000 Total energy: -401.139555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.139555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.227953 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.317 local terms energy: -130.313404 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -335.047686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.047686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.852843 (E_RNA) where: Base-Base interactions energy: -214.185 where: short stacking energy: -106.703 Base-Backbone interact. energy: 1.984 local terms energy: -123.652494 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -340.164348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.164348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.201428 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -97.352 Base-Backbone interact. energy: 0.261 local terms energy: -116.671822 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -23.262 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -288.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.070536 (E_RNA) where: Base-Base interactions energy: -178.323 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.347 local terms energy: -110.401464 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -20.680 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -251.959925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.959925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.458482 (E_RNA) where: Base-Base interactions energy: -165.408 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.719 local terms energy: -86.331669 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -8.239 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -256.371802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.399648 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.682 local terms energy: -98.336467 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -13.493 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -220.839666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.839666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.045545 (E_RNA) where: Base-Base interactions energy: -117.314 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.025 local terms energy: -103.706767 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -11.821 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: 231 Temperature: 0.900000 Total energy: -431.569375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.569375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.649945 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -129.495 Base-Backbone interact. energy: 0.394 local terms energy: -141.809966 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -396.366680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.366680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391555 (E_RNA) where: Base-Base interactions energy: -263.567 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.178 local terms energy: -132.646963 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -398.562970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.562970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.584404 (E_RNA) where: Base-Base interactions energy: -268.435 where: short stacking energy: -116.550 Base-Backbone interact. energy: 0.210 local terms energy: -130.358503 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -40.284 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -385.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778508 (E_RNA) where: Base-Base interactions energy: -260.418 where: short stacking energy: -102.594 Base-Backbone interact. energy: -2.295 local terms energy: -123.065012 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -355.681977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.681977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.155340 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -101.376 Base-Backbone interact. energy: -1.397 local terms energy: -107.716471 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -24.053 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -358.802091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.802091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.857117 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.617 local terms energy: -124.829066 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -284.895673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.895673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.060396 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -72.375 Base-Backbone interact. energy: 0.466 local terms energy: -86.758086 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -7.500 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -279.280020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.280020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.307124 (E_RNA) where: Base-Base interactions energy: -193.993 where: short stacking energy: -80.592 Base-Backbone interact. energy: 6.037 local terms energy: -91.351661 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -14.204 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -287.646812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.646812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.689017 (E_RNA) where: Base-Base interactions energy: -183.931 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.449 local terms energy: -103.308600 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -13.488 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -209.331681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.331681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.349422 (E_RNA) where: Base-Base interactions energy: -123.648 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.352 local terms energy: -85.349468 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -429.797684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.903883 (E_RNA) where: Base-Base interactions energy: -283.592 where: short stacking energy: -129.146 Base-Backbone interact. energy: 0.415 local terms energy: -146.726292 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -409.462059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.462059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.515058 (E_RNA) where: Base-Base interactions energy: -266.086 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.227 local terms energy: -143.202241 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -39.586 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: 232 Temperature: 1.000000 Total energy: -396.276786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.276786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534273 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.381 local terms energy: -127.073486 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -397.127409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.158132 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -103.389 Base-Backbone interact. energy: 1.198 local terms energy: -119.187739 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -28.968 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: 232 Temperature: 1.100000 Total energy: -372.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.920671 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -91.112 Base-Backbone interact. energy: -2.349 local terms energy: -126.462490 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -373.193013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.193013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.206727 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -112.959 Base-Backbone interact. energy: -1.046 local terms energy: -122.841954 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -297.653099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.653099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.871284 (E_RNA) where: Base-Base interactions energy: -197.407 where: short stacking energy: -76.397 Base-Backbone interact. energy: -1.503 local terms energy: -98.960985 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -17.863 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: 232 Temperature: 1.250000 Total energy: -237.579613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.579613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.741436 (E_RNA) where: Base-Base interactions energy: -141.821 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.982 local terms energy: -94.938609 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -7.847 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -272.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.731523 (E_RNA) where: Base-Base interactions energy: -176.048 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.610 local terms energy: -96.073482 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -11.128 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -220.676430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.676430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.016753 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -57.985 Base-Backbone interact. energy: -1.788 local terms energy: -80.959327 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -433.472185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.472185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606780 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.244 local terms energy: -148.611500 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -41.455 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -403.584652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.584652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.604806 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.398 local terms energy: -135.306078 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -30.967 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -400.868396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.868396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.464204 (E_RNA) where: Base-Base interactions energy: -271.467 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.125 local terms energy: -129.872961 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -36.803 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -389.867277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.867277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.934985 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -102.803 Base-Backbone interact. energy: -2.079 local terms energy: -127.113774 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -380.612228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.682936 (E_RNA) where: Base-Base interactions energy: -248.953 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.695 local terms energy: -131.035492 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -28.840 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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -302.425561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.425561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.454017 (E_RNA) where: Base-Base interactions energy: -202.113 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.718 local terms energy: -99.623050 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -16.894 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -342.931360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.202304 (E_RNA) where: Base-Base interactions energy: -228.968 where: short stacking energy: -96.070 Base-Backbone interact. energy: -1.088 local terms energy: -113.146083 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -250.603826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.603826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619094 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -56.049 Base-Backbone interact. energy: 0.527 local terms energy: -108.015416 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -235.318614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.318614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.390507 (E_RNA) where: Base-Base interactions energy: -148.626 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.154 local terms energy: -86.610550 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -8.212 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -245.407576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.407576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.541588 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -68.588 Base-Backbone interact. energy: 2.176 local terms energy: -77.893257 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -5.718 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -445.848832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.848832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.874616 (E_RNA) where: Base-Base interactions energy: -299.679 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.095 local terms energy: -146.100233 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -401.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.814242 (E_RNA) where: Base-Base interactions energy: -280.998 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.354 local terms energy: -120.462062 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -382.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.255688 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.876 local terms energy: -120.599863 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -390.153733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.153733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.337365 (E_RNA) where: Base-Base interactions energy: -268.334 where: short stacking energy: -104.298 Base-Backbone interact. energy: 0.586 local terms energy: -122.589922 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -365.942735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.031399 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -96.387 Base-Backbone interact. energy: -1.680 local terms energy: -129.510953 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.751 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: 234 Temperature: 1.150000 Total energy: -285.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.506651 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -76.848 Base-Backbone interact. energy: 0.950 local terms energy: -97.784993 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -15.717 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -334.804164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.844174 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.257 local terms energy: -114.612497 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -252.393375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.393375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.665397 (E_RNA) where: Base-Base interactions energy: -157.048 where: short stacking energy: -59.342 Base-Backbone interact. energy: -1.980 local terms energy: -93.637104 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -14.149 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -224.875741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.875741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.940673 (E_RNA) where: Base-Base interactions energy: -133.823 where: short stacking energy: -52.784 Base-Backbone interact. energy: 0.880 local terms energy: -91.998344 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -8.391 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -222.595928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.637167 (E_RNA) where: Base-Base interactions energy: -134.496 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.957 local terms energy: -87.184371 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -6.723 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: 235 Temperature: 0.900000 Total energy: -434.785951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.785951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.959431 (E_RNA) where: Base-Base interactions energy: -291.530 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.009 local terms energy: -143.420879 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -395.783220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.783220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.863192 (E_RNA) where: Base-Base interactions energy: -263.902 where: short stacking energy: -113.874 Base-Backbone interact. energy: -2.765 local terms energy: -129.195500 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -386.072863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255317 (E_RNA) where: Base-Base interactions energy: -254.378 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.846 local terms energy: -131.031393 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -375.260405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.260405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.285133 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -102.811 Base-Backbone interact. energy: 0.137 local terms energy: -120.991600 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -362.626412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.678940 (E_RNA) where: Base-Base interactions energy: -247.191 where: short stacking energy: -93.481 Base-Backbone interact. energy: 1.119 local terms energy: -116.606698 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -27.722 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -351.555898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.555898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.602817 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -100.033 Base-Backbone interact. energy: -1.429 local terms energy: -116.943808 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -289.869908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.869908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.908431 (E_RNA) where: Base-Base interactions energy: -175.280 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.356 local terms energy: -114.271937 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -223.694039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.709376 (E_RNA) where: Base-Base interactions energy: -135.635 where: short stacking energy: -61.333 Base-Backbone interact. energy: -1.506 local terms energy: -86.568625 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -5.562 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -220.590812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.300598 (E_RNA) where: Base-Base interactions energy: -144.478 where: short stacking energy: -65.889 Base-Backbone interact. energy: 1.157 local terms energy: -77.979671 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -206.061163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.061163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.184387 (E_RNA) where: Base-Base interactions energy: -130.171 where: short stacking energy: -48.675 Base-Backbone interact. energy: 0.359 local terms energy: -77.373195 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -421.985848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.091373 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.156 local terms energy: -139.601522 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.259 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -391.944701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.944701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.080924 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.252 local terms energy: -127.819787 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -398.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.830722 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.324 local terms energy: -129.445552 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -357.351344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.351344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.426567 (E_RNA) where: Base-Base interactions energy: -243.251 where: short stacking energy: -93.871 Base-Backbone interact. energy: -1.329 local terms energy: -112.846341 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -23.524 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -370.712879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.712879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763011 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.508 local terms energy: -130.359877 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -34.595 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -355.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422920 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.042 local terms energy: -117.910982 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -294.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.185989 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.306 local terms energy: -111.423207 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -231.061910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.061910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.147026 (E_RNA) where: Base-Base interactions energy: -138.630 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.544 local terms energy: -91.973042 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -216.613980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.613980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.962844 (E_RNA) where: Base-Base interactions energy: -115.196 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.153 local terms energy: -110.614480 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -205.294184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.294184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.396561 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -46.681 Base-Backbone interact. energy: 1.614 local terms energy: -72.539210 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 0.110 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -426.569775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.569775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590997 (E_RNA) where: Base-Base interactions energy: -281.715 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.132 local terms energy: -144.744572 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -402.715040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.715040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783050 (E_RNA) where: Base-Base interactions energy: -271.675 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.136 local terms energy: -130.972803 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -383.010495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.010495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.116834 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -113.202 Base-Backbone interact. energy: -0.395 local terms energy: -137.731037 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -381.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.866616 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.581 local terms energy: -127.923613 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -360.695174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.695174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.040777 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -94.393 Base-Backbone interact. energy: -0.596 local terms energy: -122.188152 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -356.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.665649 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.622 local terms energy: -121.391903 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -27.415 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -274.158471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.158471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.851522 (E_RNA) where: Base-Base interactions energy: -177.963 where: short stacking energy: -68.650 Base-Backbone interact. energy: -1.232 local terms energy: -98.656783 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -236.725990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.800494 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -61.597 Base-Backbone interact. energy: 1.652 local terms energy: -96.095890 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -7.445 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -205.109772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800109 (E_RNA) where: Base-Base interactions energy: -117.571 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.322 local terms energy: -88.907354 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -207.663426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.663426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.692595 (E_RNA) where: Base-Base interactions energy: -125.468 where: short stacking energy: -43.401 Base-Backbone interact. energy: -1.157 local terms energy: -81.067307 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -423.376366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.376366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.391835 (E_RNA) where: Base-Base interactions energy: -282.635 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.302 local terms energy: -140.455508 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -418.561348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.561348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.595569 (E_RNA) where: Base-Base interactions energy: -275.607 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.698 local terms energy: -142.289856 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -40.565 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -389.510383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.510383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.611028 (E_RNA) where: Base-Base interactions energy: -262.223 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.184 local terms energy: -127.203855 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -30.142 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -369.796799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.796799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904132 (E_RNA) where: Base-Base interactions energy: -250.135 where: short stacking energy: -102.258 Base-Backbone interact. energy: -1.369 local terms energy: -118.399467 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -23.142 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: 238 Temperature: 1.100000 Total energy: -356.294547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.299041 (E_RNA) where: Base-Base interactions energy: -226.300 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.393 local terms energy: -129.605345 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -352.853481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.853481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868173 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.242 local terms energy: -114.730822 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -29.095 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -258.734623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.734623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.797476 (E_RNA) where: Base-Base interactions energy: -165.275 where: short stacking energy: -64.709 Base-Backbone interact. energy: 0.147 local terms energy: -93.669457 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -8.837 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -245.115557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.115557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.160786 (E_RNA) where: Base-Base interactions energy: -156.486 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.956 local terms energy: -87.719716 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -12.437 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -210.366415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.196308 (E_RNA) where: Base-Base interactions energy: -122.416 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.257 local terms energy: -88.523186 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -226.565573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.565573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.751925 (E_RNA) where: Base-Base interactions energy: -130.617 where: short stacking energy: -50.422 Base-Backbone interact. energy: 1.672 local terms energy: -97.806425 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -427.264485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.264485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271281 (E_RNA) where: Base-Base interactions energy: -288.556 where: short stacking energy: -133.890 Base-Backbone interact. energy: -0.251 local terms energy: -138.463806 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -37.620 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -407.521275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.521275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.570341 (E_RNA) where: Base-Base interactions energy: -274.974 where: short stacking energy: -116.418 Base-Backbone interact. energy: 0.419 local terms energy: -133.014614 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.369 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: 239 Temperature: 1.000000 Total energy: -391.916839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981484 (E_RNA) where: Base-Base interactions energy: -272.281 where: short stacking energy: -109.197 Base-Backbone interact. energy: -1.563 local terms energy: -118.138095 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -26.144 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: 239 Temperature: 1.050000 Total energy: -368.041060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.041060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562211 (E_RNA) where: Base-Base interactions energy: -243.968 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.312 local terms energy: -124.281404 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -31.018 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -371.227099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.433027 (E_RNA) where: Base-Base interactions energy: -240.061 where: short stacking energy: -106.726 Base-Backbone interact. energy: -0.402 local terms energy: -130.969902 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.755 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -362.719746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.719746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.147497 (E_RNA) where: Base-Base interactions energy: -238.601 where: short stacking energy: -102.173 Base-Backbone interact. energy: -0.350 local terms energy: -124.196467 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -270.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.470390 (E_RNA) where: Base-Base interactions energy: -164.992 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.101 local terms energy: -105.377536 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -19.525 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: 239 Temperature: 1.250000 Total energy: -230.646054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.857222 (E_RNA) where: Base-Base interactions energy: -136.463 where: short stacking energy: -60.685 Base-Backbone interact. energy: -1.009 local terms energy: -93.384731 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -14.613 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -244.876283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.876283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.877780 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.451 local terms energy: -95.528992 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -11.677 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -229.051661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.089302 (E_RNA) where: Base-Base interactions energy: -131.360 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.084 local terms energy: -97.645142 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -412.078659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.078659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.218929 (E_RNA) where: Base-Base interactions energy: -284.006 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.386 local terms energy: -127.826519 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -420.052249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.052249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.117130 (E_RNA) where: Base-Base interactions energy: -281.579 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.127 local terms energy: -138.411854 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.500 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -414.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.613383 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -116.781 Base-Backbone interact. energy: -1.216 local terms energy: -126.021193 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -375.694212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.694212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.840177 (E_RNA) where: Base-Base interactions energy: -252.768 where: short stacking energy: -94.331 Base-Backbone interact. energy: -1.511 local terms energy: -121.561415 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -29.058 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: 240 Temperature: 1.100000 Total energy: -370.144220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.546884 (E_RNA) where: Base-Base interactions energy: -248.493 where: short stacking energy: -107.290 Base-Backbone interact. energy: 0.580 local terms energy: -122.634314 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -355.417786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.565578 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -108.001 Base-Backbone interact. energy: 0.525 local terms energy: -116.589709 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -28.640 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -256.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.916774 (E_RNA) where: Base-Base interactions energy: -158.659 where: short stacking energy: -73.918 Base-Backbone interact. energy: -0.522 local terms energy: -97.736151 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -250.476354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.499400 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.751 local terms energy: -94.736105 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -8.993 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -241.837970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.837970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.884555 (E_RNA) where: Base-Base interactions energy: -136.451 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.627 local terms energy: -104.806399 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -6.972 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -237.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.125263 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.296 local terms energy: -96.394584 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -418.402758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.402758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431215 (E_RNA) where: Base-Base interactions energy: -281.002 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.280 local terms energy: -137.148712 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -33.067 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -413.887560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.887560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.936867 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -122.133 Base-Backbone interact. energy: 0.377 local terms energy: -142.348568 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.458 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: 241 Temperature: 1.000000 Total energy: -421.049169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.049169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.050815 (E_RNA) where: Base-Base interactions energy: -286.953 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.226 local terms energy: -133.871627 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.259 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -377.552482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.581179 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -113.909 Base-Backbone interact. energy: 0.010 local terms energy: -122.816666 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -354.059364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215980 (E_RNA) where: Base-Base interactions energy: -238.579 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.249 local terms energy: -115.387900 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -382.074854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.074854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.169894 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -105.797 Base-Backbone interact. energy: 0.183 local terms energy: -132.509479 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -32.734 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: 241 Temperature: 1.200000 Total energy: -247.279183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.279183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.582499 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.925 local terms energy: -102.634703 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -298.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.603773 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.563 local terms energy: -113.529296 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -259.510240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.510240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.552225 (E_RNA) where: Base-Base interactions energy: -175.852 where: short stacking energy: -68.082 Base-Backbone interact. energy: 1.038 local terms energy: -84.738033 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -10.835 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -238.800736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.817440 (E_RNA) where: Base-Base interactions energy: -143.667 where: short stacking energy: -48.894 Base-Backbone interact. energy: -1.139 local terms energy: -94.011476 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -11.373 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -435.303113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.303113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.381087 (E_RNA) where: Base-Base interactions energy: -288.415 where: short stacking energy: -132.677 Base-Backbone interact. energy: 0.653 local terms energy: -147.619474 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -36.825 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -419.346312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.346312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.346312 (E_RNA) where: Base-Base interactions energy: -278.028 where: short stacking energy: -125.952 Base-Backbone interact. energy: 0.374 local terms energy: -141.693070 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: -0.000 (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: 242 Temperature: 1.000000 Total energy: -393.859158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.859158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.886523 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -111.929 Base-Backbone interact. energy: -1.001 local terms energy: -136.209241 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -36.440 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -390.549176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.619893 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.481 local terms energy: -125.490285 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.932 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: 242 Temperature: 1.100000 Total energy: -386.009646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.009646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080373 (E_RNA) where: Base-Base interactions energy: -252.183 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.070 local terms energy: -133.827386 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -32.123 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -341.446254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.447954 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -94.449 Base-Backbone interact. energy: -1.073 local terms energy: -97.149413 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -26.549 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: 242 Temperature: 1.200000 Total energy: -285.224437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.224437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.426842 (E_RNA) where: Base-Base interactions energy: -189.633 where: short stacking energy: -91.828 Base-Backbone interact. energy: 0.039 local terms energy: -95.832481 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -240.756689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.911920 (E_RNA) where: Base-Base interactions energy: -141.232 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.263 local terms energy: -99.417254 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -13.851 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -227.511632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.511632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.719028 (E_RNA) where: Base-Base interactions energy: -129.468 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.398 local terms energy: -97.852482 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -11.179 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -236.631578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.631578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.933088 (E_RNA) where: Base-Base interactions energy: -140.526 where: short stacking energy: -70.876 Base-Backbone interact. energy: 0.587 local terms energy: -96.993728 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -16.574 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -432.537666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545816 (E_RNA) where: Base-Base interactions energy: -294.410 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.021 local terms energy: -138.114065 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -34.345 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -394.223684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.223684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.226359 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.649 local terms energy: -133.898801 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -34.377 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: 243 Temperature: 1.000000 Total energy: -398.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.986489 (E_RNA) where: Base-Base interactions energy: -270.243 where: short stacking energy: -109.249 Base-Backbone interact. energy: -1.073 local terms energy: -127.670632 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -35.025 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: 243 Temperature: 1.050000 Total energy: -383.475480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.475480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.756243 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.167 local terms energy: -116.755347 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -30.252 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -369.635340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.635340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.754918 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.607 local terms energy: -114.984579 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -26.860 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -374.051201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.051201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.680704 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.733 local terms energy: -131.387885 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -284.158183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.158183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191343 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -73.980 Base-Backbone interact. energy: -1.147 local terms energy: -91.804247 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -11.280 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -277.572437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.572437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.606633 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.270 local terms energy: -88.322332 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -15.653 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -224.731631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.731631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.104022 (E_RNA) where: Base-Base interactions energy: -133.580 where: short stacking energy: -56.280 Base-Backbone interact. energy: 0.688 local terms energy: -92.211942 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -9.857 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -224.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.983701 (E_RNA) where: Base-Base interactions energy: -146.518 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.269 local terms energy: -78.197100 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -413.033541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.033541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.189333 (E_RNA) where: Base-Base interactions energy: -277.211 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.207 local terms energy: -135.771345 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -415.156013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.156013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.156013 (E_RNA) where: Base-Base interactions energy: -285.617 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.016 local terms energy: -129.522968 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.000000 Total energy: -379.344155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.114186 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -112.065 Base-Backbone interact. energy: 0.604 local terms energy: -124.268489 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -388.438202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.438202 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -106.771 Base-Backbone interact. energy: 0.390 local terms energy: -133.696417 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.100000 Total energy: -361.684068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.684068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.894783 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.740 local terms energy: -129.826910 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -25.503 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -357.117819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.117819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.258816 (E_RNA) where: Base-Base interactions energy: -236.719 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.720 local terms energy: -119.819917 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -300.234702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.234702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.262104 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.387 local terms energy: -87.089324 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -249.863309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.863309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961876 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -64.565 Base-Backbone interact. energy: 2.536 local terms energy: -97.993183 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -19.502 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -246.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.705603 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.233 local terms energy: -98.209827 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -9.003 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -211.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.768584 (E_RNA) where: Base-Base interactions energy: -126.739 where: short stacking energy: -53.245 Base-Backbone interact. energy: -1.189 local terms energy: -83.840473 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -1.741 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -427.617029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.617029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.629362 (E_RNA) where: Base-Base interactions energy: -293.727 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.122 local terms energy: -133.780531 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -413.095493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.095493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.131577 (E_RNA) where: Base-Base interactions energy: -280.112 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.582 local terms energy: -132.437088 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -391.282048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.282048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.319204 (E_RNA) where: Base-Base interactions energy: -269.631 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.158 local terms energy: -121.529510 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -356.104435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.104435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.383665 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -86.091 Base-Backbone interact. energy: -1.577 local terms energy: -133.343766 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -379.702432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.702432 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.951 local terms energy: -128.698439 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -30.129 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -378.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.751020 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.331 local terms energy: -120.074122 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -281.401699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.401699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.520005 (E_RNA) where: Base-Base interactions energy: -184.469 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.296 local terms energy: -96.754287 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -242.716712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.716712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770581 (E_RNA) where: Base-Base interactions energy: -149.785 where: short stacking energy: -69.812 Base-Backbone interact. energy: 0.320 local terms energy: -93.305659 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -7.556 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -236.993195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.993195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.007681 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.850 local terms energy: -84.350125 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -15.846 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -201.245560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.245560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.245560 (E_RNA) where: Base-Base interactions energy: -121.625 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.291 local terms energy: -79.329408 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 0.900000 Total energy: -417.719296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.719296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.777896 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -117.214 Base-Backbone interact. energy: 0.648 local terms energy: -129.338439 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -418.886118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.000661 (E_RNA) where: Base-Base interactions energy: -277.259 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.409 local terms energy: -141.332971 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.580 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -388.330416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.439983 (E_RNA) where: Base-Base interactions energy: -275.153 where: short stacking energy: -111.744 Base-Backbone interact. energy: 0.623 local terms energy: -113.910070 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -357.087240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.090442 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -89.428 Base-Backbone interact. energy: -1.146 local terms energy: -109.388973 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -398.283670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.283670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.287264 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.582 local terms energy: -127.745675 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -373.877699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097283 (E_RNA) where: Base-Base interactions energy: -252.751 where: short stacking energy: -117.648 Base-Backbone interact. energy: -1.310 local terms energy: -120.036802 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -306.723017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.723017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.750798 (E_RNA) where: Base-Base interactions energy: -196.792 where: short stacking energy: -75.510 Base-Backbone interact. energy: -0.087 local terms energy: -109.871461 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -16.930 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -242.744322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.817483 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -69.181 Base-Backbone interact. energy: 1.269 local terms energy: -96.908637 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -17.850 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -219.941686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.941686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.976703 (E_RNA) where: Base-Base interactions energy: -130.405 where: short stacking energy: -50.799 Base-Backbone interact. energy: 1.516 local terms energy: -91.087542 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -5.915 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -218.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.060099 (E_RNA) where: Base-Base interactions energy: -137.188 where: short stacking energy: -51.844 Base-Backbone interact. energy: -2.141 local terms energy: -79.731061 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -419.614468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.614468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.738559 (E_RNA) where: Base-Base interactions energy: -276.908 where: short stacking energy: -120.307 Base-Backbone interact. energy: -2.050 local terms energy: -140.780768 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.431 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -421.329669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.329669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332099 (E_RNA) where: Base-Base interactions energy: -276.409 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.711 local terms energy: -144.211482 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -35.407 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -382.334423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365803 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.506 local terms energy: -117.571112 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -364.916216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.916216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.931037 (E_RNA) where: Base-Base interactions energy: -243.944 where: short stacking energy: -103.134 Base-Backbone interact. energy: -2.000 local terms energy: -118.987292 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -370.137476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.137476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.352940 (E_RNA) where: Base-Base interactions energy: -258.252 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.219 local terms energy: -111.882131 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -364.709930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.747196 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.929 local terms energy: -112.646291 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -240.973273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.973273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.219983 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -62.670 Base-Backbone interact. energy: -0.199 local terms energy: -103.125533 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -13.148 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -266.492106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.492106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.973300 (E_RNA) where: Base-Base interactions energy: -170.283 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.960 local terms energy: -95.730640 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -17.190 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -243.801392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.901918 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -64.733 Base-Backbone interact. energy: 1.416 local terms energy: -90.348572 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -11.772 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -203.763092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.763092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.764450 (E_RNA) where: Base-Base interactions energy: -136.428 where: short stacking energy: -42.859 Base-Backbone interact. energy: -1.870 local terms energy: -65.465665 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -2.168 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -420.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.682377 (E_RNA) where: Base-Base interactions energy: -291.420 where: short stacking energy: -111.452 Base-Backbone interact. energy: 1.801 local terms energy: -131.063315 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -29.128 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -407.601843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.601843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.910868 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -115.768 Base-Backbone interact. energy: -2.491 local terms energy: -138.802123 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -37.359 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: 248 Temperature: 1.000000 Total energy: -388.468059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.468059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.521360 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.122 local terms energy: -123.763591 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -387.135919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.135919 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.375 local terms energy: -128.814024 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.100000 Total energy: -378.580958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.659550 (E_RNA) where: Base-Base interactions energy: -251.628 where: short stacking energy: -94.716 Base-Backbone interact. energy: 0.228 local terms energy: -127.259406 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -25.444 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: 248 Temperature: 1.150000 Total energy: -363.019467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224006 (E_RNA) where: Base-Base interactions energy: -241.084 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.365 local terms energy: -121.774853 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -28.308 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -273.030331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.030331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.340306 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.538 local terms energy: -117.622830 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -236.912813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.912813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.031778 (E_RNA) where: Base-Base interactions energy: -137.643 where: short stacking energy: -53.380 Base-Backbone interact. energy: 0.216 local terms energy: -99.604240 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -10.482 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -214.430341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.430341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581803 (E_RNA) where: Base-Base interactions energy: -122.903 where: short stacking energy: -44.999 Base-Backbone interact. energy: -2.136 local terms energy: -89.543251 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 0.594 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -227.440858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.440858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.842848 (E_RNA) where: Base-Base interactions energy: -138.743 where: short stacking energy: -62.403 Base-Backbone interact. energy: -2.172 local terms energy: -86.927806 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -419.769617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.769617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.769617 (E_RNA) where: Base-Base interactions energy: -290.666 where: short stacking energy: -111.936 Base-Backbone interact. energy: 0.616 local terms energy: -129.719531 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -29.744 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -409.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.400267 (E_RNA) where: Base-Base interactions energy: -272.014 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.249 local terms energy: -137.137380 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -33.386 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: 249 Temperature: 1.000000 Total energy: -394.825010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.825010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.944732 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -111.141 Base-Backbone interact. energy: -0.317 local terms energy: -132.087212 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -387.771523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.034614 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.250 local terms energy: -136.433117 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -35.810 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -361.026062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.026062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.206158 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.777 local terms energy: -127.539286 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -354.537519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.537519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.674421 (E_RNA) where: Base-Base interactions energy: -234.235 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.694 local terms energy: -119.745183 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -256.581638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.581638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.585126 (E_RNA) where: Base-Base interactions energy: -159.563 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.494 local terms energy: -96.527819 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -255.939710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.939710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.207604 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.728 local terms energy: -91.239816 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -9.352 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -227.266514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.266514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.715924 (E_RNA) where: Base-Base interactions energy: -133.455 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.818 local terms energy: -94.442886 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -218.274521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.274521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.274521 (E_RNA) where: Base-Base interactions energy: -132.591 where: short stacking energy: -63.142 Base-Backbone interact. energy: 2.099 local terms energy: -87.783101 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: -0.000 (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: 250 Temperature: 0.900000 Total energy: -412.084600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.084600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.131474 (E_RNA) where: Base-Base interactions energy: -284.585 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.456 local terms energy: -127.090899 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -25.855 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -417.344085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.344085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.418118 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -128.404 Base-Backbone interact. energy: -1.073 local terms energy: -132.378672 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.642 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -395.105076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.177934 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.375 local terms energy: -129.642936 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -35.642 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -389.372667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.372667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.542739 (E_RNA) where: Base-Base interactions energy: -268.870 where: short stacking energy: -111.515 Base-Backbone interact. energy: 0.133 local terms energy: -120.805978 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -363.431814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.431814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.518826 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -88.997 Base-Backbone interact. energy: 0.589 local terms energy: -118.609236 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -23.949 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -370.889776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.889776 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -106.142 Base-Backbone interact. energy: -0.331 local terms energy: -111.068975 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: -0.000 (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: 250 Temperature: 1.200000 Total energy: -264.965048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.965048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048626 (E_RNA) where: Base-Base interactions energy: -148.885 where: short stacking energy: -72.043 Base-Backbone interact. energy: -0.621 local terms energy: -115.542153 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -21.201 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -269.520859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.520859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.554354 (E_RNA) where: Base-Base interactions energy: -163.336 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.352 local terms energy: -105.866656 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -15.077 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -209.709718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.709718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.587177 (E_RNA) where: Base-Base interactions energy: -125.049 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.136 local terms energy: -85.402178 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -201.341008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.341008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.544942 (E_RNA) where: Base-Base interactions energy: -112.762 where: short stacking energy: -43.700 Base-Backbone interact. energy: -0.467 local terms energy: -88.316077 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -395.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.005384 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.300 local terms energy: -123.714890 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -405.237800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.237800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.306071 (E_RNA) where: Base-Base interactions energy: -262.594 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.212 local terms energy: -142.500905 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -36.712 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -399.822954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.822954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.907014 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.846 local terms energy: -133.314789 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -372.890798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.890798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.896302 (E_RNA) where: Base-Base interactions energy: -253.017 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.714 local terms energy: -119.165811 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -26.592 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: 251 Temperature: 1.100000 Total energy: -387.694016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.694016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817202 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.403 local terms energy: -127.304348 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -29.747 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -379.232268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.232268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357383 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.864 local terms energy: -121.887262 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -33.021 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -242.786754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.786754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.830054 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -63.056 Base-Backbone interact. energy: -0.097 local terms energy: -89.867348 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -260.452717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.452717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.469320 (E_RNA) where: Base-Base interactions energy: -162.452 where: short stacking energy: -69.046 Base-Backbone interact. energy: 1.108 local terms energy: -99.125009 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -15.951 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -232.566744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.701926 (E_RNA) where: Base-Base interactions energy: -140.770 where: short stacking energy: -55.929 Base-Backbone interact. energy: -1.616 local terms energy: -90.315525 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -5.898 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: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -187.173919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.173919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.457222 (E_RNA) where: Base-Base interactions energy: -110.326 where: short stacking energy: -40.383 Base-Backbone interact. energy: -1.112 local terms energy: -77.019004 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -419.969032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.969032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.969032 (E_RNA) where: Base-Base interactions energy: -284.157 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.411 local terms energy: -135.400921 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: -0.000 (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: 252 Temperature: 0.950000 Total energy: -402.116198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.116198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.222050 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.744 local terms energy: -139.569796 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -388.501663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.501663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.554998 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -103.706 Base-Backbone interact. energy: -2.095 local terms energy: -136.830878 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -369.275420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.275420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.390145 (E_RNA) where: Base-Base interactions energy: -251.293 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.103 local terms energy: -117.994236 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -379.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.986215 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.383 local terms energy: -123.476867 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -30.941 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -355.056965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.056965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.100762 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.726 local terms energy: -117.213179 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -26.286 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -256.646207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.646207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.724731 (E_RNA) where: Base-Base interactions energy: -167.733 where: short stacking energy: -78.406 Base-Backbone interact. energy: 0.397 local terms energy: -89.388518 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -242.992372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.992372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.309531 (E_RNA) where: Base-Base interactions energy: -150.985 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.180 local terms energy: -92.144287 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -10.658 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -230.082345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.082345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.190097 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.080 local terms energy: -93.423955 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -15.558 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -185.813294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.813294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.492395 (E_RNA) where: Base-Base interactions energy: -114.313 where: short stacking energy: -59.249 Base-Backbone interact. energy: 0.605 local terms energy: -72.784212 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -7.394 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -410.991783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.991783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.061555 (E_RNA) where: Base-Base interactions energy: -276.049 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.594 local terms energy: -134.418357 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -437.893212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.893212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.906506 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -126.406 Base-Backbone interact. energy: -1.933 local terms energy: -150.913309 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -393.151191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267564 (E_RNA) where: Base-Base interactions energy: -263.870 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.238 local terms energy: -129.159734 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -32.568 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -379.375682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.375682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852982 (E_RNA) where: Base-Base interactions energy: -253.543 where: short stacking energy: -93.870 Base-Backbone interact. energy: 1.328 local terms energy: -127.637288 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -357.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.707153 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.212 local terms energy: -113.605040 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -20.330 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -359.005483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.005483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.089440 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -105.919 Base-Backbone interact. energy: 0.016 local terms energy: -113.004744 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -242.404737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.404737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.590094 (E_RNA) where: Base-Base interactions energy: -141.216 where: short stacking energy: -57.584 Base-Backbone interact. energy: -1.049 local terms energy: -100.325080 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -18.660 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: 253 Temperature: 1.250000 Total energy: -216.867231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.867231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.881734 (E_RNA) where: Base-Base interactions energy: -125.450 where: short stacking energy: -60.318 Base-Backbone interact. energy: -0.285 local terms energy: -91.146807 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -14.392 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -234.522699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.522699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.547914 (E_RNA) where: Base-Base interactions energy: -133.131 where: short stacking energy: -59.766 Base-Backbone interact. energy: -0.915 local terms energy: -100.502713 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -14.038 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -175.494928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.494928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.169453 (E_RNA) where: Base-Base interactions energy: -95.527 where: short stacking energy: -48.679 Base-Backbone interact. energy: 0.353 local terms energy: -80.995549 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.675 (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: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -422.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.905963 (E_RNA) where: Base-Base interactions energy: -278.270 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.395 local terms energy: -144.240857 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.878 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -408.022378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.022378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.592534 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.243 local terms energy: -137.355150 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -34.592 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -400.418586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.418586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532853 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.495 local terms energy: -138.516113 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -362.148838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.148838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.681185 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.290 local terms energy: -126.856618 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -359.301309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.301309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.478600 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.537 local terms energy: -120.732069 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -353.003221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.003221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017984 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.353 local terms energy: -121.499215 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -23.923 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -288.390248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.399490 (E_RNA) where: Base-Base interactions energy: -185.146 where: short stacking energy: -71.632 Base-Backbone interact. energy: 2.785 local terms energy: -106.038710 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -15.994 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -207.518818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.518818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.127177 (E_RNA) where: Base-Base interactions energy: -113.335 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.307 local terms energy: -94.485581 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -9.476 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -238.337142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.337142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.486653 (E_RNA) where: Base-Base interactions energy: -147.264 where: short stacking energy: -59.284 Base-Backbone interact. energy: -0.235 local terms energy: -90.987427 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -12.045 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -208.659540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804615 (E_RNA) where: Base-Base interactions energy: -125.059 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.035 local terms energy: -83.710006 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -7.797 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -440.229204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.229204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.242512 (E_RNA) where: Base-Base interactions energy: -291.375 where: short stacking energy: -128.219 Base-Backbone interact. energy: -0.679 local terms energy: -148.188533 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -41.344 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -409.293803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.293803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317882 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -120.818 Base-Backbone interact. energy: -1.203 local terms energy: -140.854231 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -396.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.826112 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.166 local terms energy: -134.292805 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -31.327 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: 255 Temperature: 1.050000 Total energy: -382.494146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.501550 (E_RNA) where: Base-Base interactions energy: -253.391 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.170 local terms energy: -128.939633 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -351.937991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.937991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.051429 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.027 local terms energy: -120.371463 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -339.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.472815 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.531 local terms energy: -112.951514 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -293.337881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.337881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387630 (E_RNA) where: Base-Base interactions energy: -198.350 where: short stacking energy: -84.731 Base-Backbone interact. energy: -0.128 local terms energy: -94.909970 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -266.598399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.598399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.840999 (E_RNA) where: Base-Base interactions energy: -168.736 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.811 local terms energy: -97.293743 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -16.950 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -211.679003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.679003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.045257 (E_RNA) where: Base-Base interactions energy: -119.775 where: short stacking energy: -57.052 Base-Backbone interact. energy: -0.115 local terms energy: -92.155114 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -11.419 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -199.048479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.048479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.150644 (E_RNA) where: Base-Base interactions energy: -111.385 where: short stacking energy: -50.580 Base-Backbone interact. energy: -0.705 local terms energy: -92.061459 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 5.102 (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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -435.234838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.234838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.279583 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -126.565 Base-Backbone interact. energy: -1.105 local terms energy: -135.462285 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -35.587 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: 256 Temperature: 0.950000 Total energy: -405.270348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370710 (E_RNA) where: Base-Base interactions energy: -279.293 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.905 local terms energy: -125.172605 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -26.556 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -405.671656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.671656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.822126 (E_RNA) where: Base-Base interactions energy: -269.752 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.122 local terms energy: -135.947400 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.482 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -397.305924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.305924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305924 (E_RNA) where: Base-Base interactions energy: -270.116 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.275 local terms energy: -126.914603 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -373.723322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.911778 (E_RNA) where: Base-Base interactions energy: -243.275 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.443 local terms energy: -130.193118 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -360.957219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.957219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.099899 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.203 local terms energy: -127.630562 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -300.405416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.405416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.510706 (E_RNA) where: Base-Base interactions energy: -184.968 where: short stacking energy: -81.706 Base-Backbone interact. energy: 0.295 local terms energy: -115.837722 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -240.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.239746 (E_RNA) where: Base-Base interactions energy: -146.126 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.287 local terms energy: -93.826395 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -11.570 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -227.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.017002 (E_RNA) where: Base-Base interactions energy: -131.288 where: short stacking energy: -67.249 Base-Backbone interact. energy: -2.177 local terms energy: -94.551229 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -238.611709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.611709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.644746 (E_RNA) where: Base-Base interactions energy: -128.918 where: short stacking energy: -56.781 Base-Backbone interact. energy: -1.211 local terms energy: -108.516542 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -12.775 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -427.740773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.740773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763337 (E_RNA) where: Base-Base interactions energy: -285.464 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.762 local terms energy: -141.537196 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -415.834872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.834872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857480 (E_RNA) where: Base-Base interactions energy: -281.771 where: short stacking energy: -127.690 Base-Backbone interact. energy: -1.364 local terms energy: -132.722183 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.442 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -398.074733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.074733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078810 (E_RNA) where: Base-Base interactions energy: -268.169 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.424 local terms energy: -129.486131 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -395.307528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.307528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328845 (E_RNA) where: Base-Base interactions energy: -255.369 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.400 local terms energy: -139.559300 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -373.103894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.103894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146891 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.280 local terms energy: -126.213122 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -317.608273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.914313 (E_RNA) where: Base-Base interactions energy: -207.836 where: short stacking energy: -87.266 Base-Backbone interact. energy: -0.144 local terms energy: -109.934101 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -306.051684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.051684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.140382 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.823 local terms energy: -89.105856 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -244.769189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.769189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.807845 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -63.734 Base-Backbone interact. energy: -0.813 local terms energy: -86.945464 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -10.305 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -230.842115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.924867 (E_RNA) where: Base-Base interactions energy: -141.043 where: short stacking energy: -64.048 Base-Backbone interact. energy: -0.891 local terms energy: -88.990937 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -8.861 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -209.367808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.367808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.198084 (E_RNA) where: Base-Base interactions energy: -118.015 where: short stacking energy: -59.619 Base-Backbone interact. energy: -2.142 local terms energy: -90.041720 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -426.821788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.821788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916844 (E_RNA) where: Base-Base interactions energy: -283.396 where: short stacking energy: -125.356 Base-Backbone interact. energy: 0.198 local terms energy: -143.719241 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -39.750 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -416.774543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.774543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.946262 (E_RNA) where: Base-Base interactions energy: -271.761 where: short stacking energy: -114.959 Base-Backbone interact. energy: -1.927 local terms energy: -143.257974 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -414.415456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.415456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.430811 (E_RNA) where: Base-Base interactions energy: -279.224 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.087 local terms energy: -135.120208 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -38.665 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -396.795656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.795656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.813370 (E_RNA) where: Base-Base interactions energy: -279.389 where: short stacking energy: -119.483 Base-Backbone interact. energy: 2.800 local terms energy: -120.223966 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -32.023 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: 258 Temperature: 1.100000 Total energy: -386.773927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.773927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.773927 (E_RNA) where: Base-Base interactions energy: -249.346 where: short stacking energy: -109.939 Base-Backbone interact. energy: 0.063 local terms energy: -137.491164 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -351.448141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.448141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.576032 (E_RNA) where: Base-Base interactions energy: -244.930 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.050 local terms energy: -106.596791 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -26.806 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -308.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.674180 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -91.886 Base-Backbone interact. energy: -0.166 local terms energy: -107.404065 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -283.805418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.805418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.914031 (E_RNA) where: Base-Base interactions energy: -189.389 where: short stacking energy: -77.800 Base-Backbone interact. energy: -1.039 local terms energy: -93.485914 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -15.280 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -257.027856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.027856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.031587 (E_RNA) where: Base-Base interactions energy: -168.919 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.197 local terms energy: -87.915589 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -16.359 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -234.088973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.088973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.097290 (E_RNA) where: Base-Base interactions energy: -134.681 where: short stacking energy: -58.658 Base-Backbone interact. energy: -1.288 local terms energy: -98.128634 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -10.478 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -434.009566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.009566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.147075 (E_RNA) where: Base-Base interactions energy: -288.881 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.036 local terms energy: -145.230604 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -419.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.288572 (E_RNA) where: Base-Base interactions energy: -287.371 where: short stacking energy: -128.482 Base-Backbone interact. energy: 0.694 local terms energy: -132.611072 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.000000 Total energy: -380.379954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.379954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.449994 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.396 local terms energy: -134.508610 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -390.580631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.580631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.693728 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -113.012 Base-Backbone interact. energy: -1.541 local terms energy: -133.492294 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -35.761 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -375.459623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.459623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522835 (E_RNA) where: Base-Base interactions energy: -245.025 where: short stacking energy: -103.189 Base-Backbone interact. energy: -1.800 local terms energy: -128.698269 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -355.964133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130631 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.172 local terms energy: -120.089135 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -298.894328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.894328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250918 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.534 local terms energy: -103.030837 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -275.667891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.667891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916119 (E_RNA) where: Base-Base interactions energy: -176.529 where: short stacking energy: -68.463 Base-Backbone interact. energy: -0.537 local terms energy: -98.850262 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -10.479 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -272.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.323633 (E_RNA) where: Base-Base interactions energy: -170.927 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.379 local terms energy: -101.017354 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -17.768 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -222.318175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.318175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.318175 (E_RNA) where: Base-Base interactions energy: -138.503 where: short stacking energy: -63.242 Base-Backbone interact. energy: 0.113 local terms energy: -83.927965 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -10.736 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -435.588886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.588886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.665971 (E_RNA) where: Base-Base interactions energy: -295.544 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.092 local terms energy: -140.029978 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -40.028 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -423.138321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.138321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.340397 (E_RNA) where: Base-Base interactions energy: -276.936 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.080 local terms energy: -146.324309 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -390.733320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.733320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.305097 (E_RNA) where: Base-Base interactions energy: -253.058 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.016 local terms energy: -138.230632 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -30.843 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -379.939104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.939104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.979397 (E_RNA) where: Base-Base interactions energy: -252.794 where: short stacking energy: -100.200 Base-Backbone interact. energy: -1.036 local terms energy: -126.149401 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -367.731207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.731207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031788 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -101.077 Base-Backbone interact. energy: -1.109 local terms energy: -121.489960 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -33.462 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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -340.619816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.619816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645949 (E_RNA) where: Base-Base interactions energy: -220.587 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.846 local terms energy: -119.212946 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -29.121 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -321.330310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.377607 (E_RNA) where: Base-Base interactions energy: -205.371 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.113 local terms energy: -115.893873 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -254.175228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.175228 (E_RNA) where: Base-Base interactions energy: -161.909 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.317 local terms energy: -91.949086 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -238.036001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.036001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.070012 (E_RNA) where: Base-Base interactions energy: -153.027 where: short stacking energy: -53.251 Base-Backbone interact. energy: -0.558 local terms energy: -84.484940 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -7.333 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -206.752194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.752194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.823586 (E_RNA) where: Base-Base interactions energy: -122.887 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.714 local terms energy: -83.222522 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -9.724 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: 261 Temperature: 0.900000 Total energy: -432.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.466678 (E_RNA) where: Base-Base interactions energy: -286.474 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.166 local terms energy: -145.826824 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -431.754974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.754974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813265 (E_RNA) where: Base-Base interactions energy: -279.581 where: short stacking energy: -124.197 Base-Backbone interact. energy: 0.320 local terms energy: -152.552547 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.832 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -392.254534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.254534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.292152 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.006 local terms energy: -140.361993 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -35.447 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -374.651172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.651172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.826843 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.961 local terms energy: -121.855233 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -375.209945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.209945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.369926 (E_RNA) where: Base-Base interactions energy: -238.788 where: short stacking energy: -99.456 Base-Backbone interact. energy: -0.451 local terms energy: -136.131062 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -360.067754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.067754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.128263 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -107.464 Base-Backbone interact. energy: 0.330 local terms energy: -110.503061 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -24.768 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: 261 Temperature: 1.200000 Total energy: -350.522065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.522065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.603284 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -95.695 Base-Backbone interact. energy: -0.408 local terms energy: -115.153087 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -213.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.547273 (E_RNA) where: Base-Base interactions energy: -107.600 where: short stacking energy: -50.734 Base-Backbone interact. energy: -0.405 local terms energy: -105.542442 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -5.312 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -221.188078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.188078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226935 (E_RNA) where: Base-Base interactions energy: -133.939 where: short stacking energy: -52.667 Base-Backbone interact. energy: -0.325 local terms energy: -86.962580 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -2.819 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: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -216.096723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.096723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.367159 (E_RNA) where: Base-Base interactions energy: -133.839 where: short stacking energy: -47.701 Base-Backbone interact. energy: -0.346 local terms energy: -82.182853 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -4.379 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -432.700535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.700535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.700535 (E_RNA) where: Base-Base interactions energy: -291.985 where: short stacking energy: -131.751 Base-Backbone interact. energy: 0.414 local terms energy: -141.129505 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -438.150638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.150638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.150638 (E_RNA) where: Base-Base interactions energy: -290.522 where: short stacking energy: -125.750 Base-Backbone interact. energy: 0.116 local terms energy: -147.744789 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.000000 Total energy: -388.960966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.960966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973760 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -105.813 Base-Backbone interact. energy: -1.682 local terms energy: -135.156665 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -380.851503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.851503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.902041 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -106.497 Base-Backbone interact. energy: 0.469 local terms energy: -130.258832 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -30.116 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -391.116142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.600666 (E_RNA) where: Base-Base interactions energy: -264.365 where: short stacking energy: -111.812 Base-Backbone interact. energy: -2.626 local terms energy: -124.610144 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -33.295 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -359.274604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.274604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.306184 (E_RNA) where: Base-Base interactions energy: -225.922 where: short stacking energy: -91.621 Base-Backbone interact. energy: 0.113 local terms energy: -133.496326 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -31.931 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: 262 Temperature: 1.200000 Total energy: -334.242332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.242332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.681980 (E_RNA) where: Base-Base interactions energy: -226.790 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.153 local terms energy: -107.738195 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -27.475 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -241.572215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.572215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.766146 (E_RNA) where: Base-Base interactions energy: -149.938 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.430 local terms energy: -91.398234 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -11.733 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -230.804954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.804954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.829866 (E_RNA) where: Base-Base interactions energy: -139.354 where: short stacking energy: -60.844 Base-Backbone interact. energy: -0.513 local terms energy: -90.963222 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -8.968 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -223.731030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.731030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055760 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -55.453 Base-Backbone interact. energy: 0.432 local terms energy: -88.009233 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -441.218664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218777 (E_RNA) where: Base-Base interactions energy: -290.904 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.038 local terms energy: -150.277404 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -40.635 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -406.585098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.585098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.615660 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.030 local terms energy: -132.601711 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -34.426 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -418.364859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.364859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.383034 (E_RNA) where: Base-Base interactions energy: -277.270 where: short stacking energy: -119.651 Base-Backbone interact. energy: 0.941 local terms energy: -142.054134 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -42.257 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -398.690279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.690279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.722899 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -122.353 Base-Backbone interact. energy: -1.440 local terms energy: -144.549295 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -358.762412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.762412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.081304 (E_RNA) where: Base-Base interactions energy: -239.239 where: short stacking energy: -97.135 Base-Backbone interact. energy: -2.901 local terms energy: -116.940949 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -324.080519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.080519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.087220 (E_RNA) where: Base-Base interactions energy: -208.970 where: short stacking energy: -88.335 Base-Backbone interact. energy: 0.201 local terms energy: -115.318320 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -19.124 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -347.132984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.132984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243763 (E_RNA) where: Base-Base interactions energy: -236.113 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.671 local terms energy: -110.459021 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -27.854 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -244.557840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665317 (E_RNA) where: Base-Base interactions energy: -160.723 where: short stacking energy: -63.688 Base-Backbone interact. energy: 0.908 local terms energy: -84.850824 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -4.227 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -228.474703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.474703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755177 (E_RNA) where: Base-Base interactions energy: -130.551 where: short stacking energy: -59.094 Base-Backbone interact. energy: -1.132 local terms energy: -97.071615 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -12.395 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -193.686523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.686523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022555 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.513 local terms energy: -69.093279 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -426.089037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.089037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.160686 (E_RNA) where: Base-Base interactions energy: -292.177 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.920 local terms energy: -133.064191 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -412.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.587616 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.961 local terms energy: -142.058677 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -39.401 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -415.807564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.267470 (E_RNA) where: Base-Base interactions energy: -280.822 where: short stacking energy: -126.228 Base-Backbone interact. energy: 0.390 local terms energy: -135.835520 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -387.540390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.540390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.625380 (E_RNA) where: Base-Base interactions energy: -251.589 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.321 local terms energy: -135.715562 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -350.178904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318349 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -99.515 Base-Backbone interact. energy: 0.712 local terms energy: -114.437530 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -28.085 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -315.305111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.305111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.305111 (E_RNA) where: Base-Base interactions energy: -197.498 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.374 local terms energy: -117.432705 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -308.737709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.737709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.800693 (E_RNA) where: Base-Base interactions energy: -200.234 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.310 local terms energy: -108.256719 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -21.529 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: 264 Temperature: 1.250000 Total energy: -260.251044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.251044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.293907 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -64.651 Base-Backbone interact. energy: 0.809 local terms energy: -89.033339 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -5.735 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -225.751816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.751816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.828291 (E_RNA) where: Base-Base interactions energy: -139.869 where: short stacking energy: -56.560 Base-Backbone interact. energy: -0.269 local terms energy: -85.689902 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -5.684 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -232.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.895156 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -63.120 Base-Backbone interact. energy: 1.522 local terms energy: -95.295952 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -15.366 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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -424.015127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.015127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.030533 (E_RNA) where: Base-Base interactions energy: -281.861 where: short stacking energy: -128.970 Base-Backbone interact. energy: 0.246 local terms energy: -142.415840 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -411.573654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.573654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.643841 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -107.126 Base-Backbone interact. energy: -1.128 local terms energy: -144.193951 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -28.164 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: 265 Temperature: 1.000000 Total energy: -409.730837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.730837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.754194 (E_RNA) where: Base-Base interactions energy: -277.949 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.018 local terms energy: -131.787203 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -40.857 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -382.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137593 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -112.980 Base-Backbone interact. energy: -1.666 local terms energy: -130.030762 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -366.245863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.245863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410642 (E_RNA) where: Base-Base interactions energy: -240.818 where: short stacking energy: -102.072 Base-Backbone interact. energy: -0.047 local terms energy: -125.545908 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -28.230 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -331.531405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564895 (E_RNA) where: Base-Base interactions energy: -228.013 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.334 local terms energy: -103.217391 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -332.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.419616 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.713 local terms energy: -119.326011 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -263.144655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.144655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.429516 (E_RNA) where: Base-Base interactions energy: -167.818 where: short stacking energy: -82.295 Base-Backbone interact. energy: -1.436 local terms energy: -94.175002 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.080 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -234.479661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.479661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.627981 (E_RNA) where: Base-Base interactions energy: -142.658 where: short stacking energy: -62.229 Base-Backbone interact. energy: -0.755 local terms energy: -91.214917 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -16.050 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -222.197073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.434618 (E_RNA) where: Base-Base interactions energy: -133.445 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.226 local terms energy: -88.763569 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -417.624495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.624495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.633875 (E_RNA) where: Base-Base interactions energy: -280.616 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.478 local terms energy: -136.539255 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -430.832106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.942640 (E_RNA) where: Base-Base interactions energy: -288.738 where: short stacking energy: -126.121 Base-Backbone interact. energy: 0.432 local terms energy: -142.636449 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -38.049 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -389.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.609420 (E_RNA) where: Base-Base interactions energy: -257.139 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.064 local terms energy: -132.406233 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -399.007285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.007285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.189642 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.066 local terms energy: -132.035026 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -374.846965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.933688 (E_RNA) where: Base-Base interactions energy: -249.746 where: short stacking energy: -95.982 Base-Backbone interact. energy: -2.098 local terms energy: -123.089961 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.005 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -334.768171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.768171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.135427 (E_RNA) where: Base-Base interactions energy: -222.493 where: short stacking energy: -98.218 Base-Backbone interact. energy: 0.580 local terms energy: -113.222648 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -328.664659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.664659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.672326 (E_RNA) where: Base-Base interactions energy: -233.424 where: short stacking energy: -89.972 Base-Backbone interact. energy: -1.333 local terms energy: -93.915381 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -18.947 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -296.694397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.740330 (E_RNA) where: Base-Base interactions energy: -186.823 where: short stacking energy: -79.580 Base-Backbone interact. energy: -0.671 local terms energy: -109.246319 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -15.308 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -230.701683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.810685 (E_RNA) where: Base-Base interactions energy: -143.730 where: short stacking energy: -53.987 Base-Backbone interact. energy: 1.170 local terms energy: -88.250267 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -4.142 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -180.402726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.402726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.477056 (E_RNA) where: Base-Base interactions energy: -111.153 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.313 local terms energy: -72.010849 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -414.470526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.470526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.482395 (E_RNA) where: Base-Base interactions energy: -280.699 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.806 local terms energy: -132.977345 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -31.765 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: 267 Temperature: 0.950000 Total energy: -418.479028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.479028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651188 (E_RNA) where: Base-Base interactions energy: -279.333 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.136 local terms energy: -139.181821 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -410.532688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.535193 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.236 local terms energy: -135.878989 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -36.884 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -388.648188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.648188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.654981 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -92.609 Base-Backbone interact. energy: 0.164 local terms energy: -131.088624 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -372.955865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.955865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.955865 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -116.713 Base-Backbone interact. energy: 0.171 local terms energy: -120.471722 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -374.338999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.338999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.544679 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.577 local terms energy: -116.213540 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -364.962256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.962256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.089167 (E_RNA) where: Base-Base interactions energy: -237.495 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.130 local terms energy: -127.464300 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.414 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: 267 Temperature: 1.250000 Total energy: -291.077008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.077008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.102972 (E_RNA) where: Base-Base interactions energy: -182.693 where: short stacking energy: -82.182 Base-Backbone interact. energy: 0.606 local terms energy: -109.016258 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -22.155 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -217.258895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.258895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.278354 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.984 local terms energy: -89.933761 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -3.310 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -175.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.267845 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.434 local terms energy: -86.176074 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 1.299 (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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -433.804087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.804087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.819483 (E_RNA) where: Base-Base interactions energy: -290.056 where: short stacking energy: -129.183 Base-Backbone interact. energy: -1.652 local terms energy: -142.111518 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -414.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.357285 (E_RNA) where: Base-Base interactions energy: -282.632 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.998 local terms energy: -130.726937 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.383 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: 268 Temperature: 1.000000 Total energy: -391.798561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.798561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.953444 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.483 local terms energy: -126.012781 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -22.897 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -387.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.019887 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.013 local terms energy: -127.893004 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -35.837 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -387.891052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.891052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.943618 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.503 local terms energy: -122.819267 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -365.256273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268270 (E_RNA) where: Base-Base interactions energy: -242.261 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.573 local terms energy: -122.434416 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -333.892123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.369827 (E_RNA) where: Base-Base interactions energy: -218.196 where: short stacking energy: -78.656 Base-Backbone interact. energy: 0.069 local terms energy: -116.242956 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -295.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906521 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -81.719 Base-Backbone interact. energy: -2.807 local terms energy: -115.438000 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -20.879 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -224.552525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.552525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622040 (E_RNA) where: Base-Base interactions energy: -130.194 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.705 local terms energy: -93.722633 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -11.326 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -253.681926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.681926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.703795 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -63.476 Base-Backbone interact. energy: -1.318 local terms energy: -97.830959 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -434.394675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.394675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.720002 (E_RNA) where: Base-Base interactions energy: -281.875 where: short stacking energy: -128.895 Base-Backbone interact. energy: -1.003 local terms energy: -151.841863 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -42.175 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -392.555180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.555180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.748639 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -101.978 Base-Backbone interact. energy: -1.732 local terms energy: -124.033350 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -402.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.651771 (E_RNA) where: Base-Base interactions energy: -270.354 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.811 local terms energy: -133.108914 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.110 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: 269 Temperature: 1.050000 Total energy: -393.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.152255 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -99.194 Base-Backbone interact. energy: -1.807 local terms energy: -125.180475 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -376.279612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.279612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.309912 (E_RNA) where: Base-Base interactions energy: -245.796 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.726 local terms energy: -129.788070 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -34.151 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -323.177421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.177421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.216938 (E_RNA) where: Base-Base interactions energy: -210.988 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.343 local terms energy: -111.886094 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -305.299082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.299082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.464893 (E_RNA) where: Base-Base interactions energy: -189.032 where: short stacking energy: -74.293 Base-Backbone interact. energy: -0.711 local terms energy: -115.721912 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -290.583088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.583088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594450 (E_RNA) where: Base-Base interactions energy: -180.448 where: short stacking energy: -88.285 Base-Backbone interact. energy: -0.955 local terms energy: -109.190915 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -26.399 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -222.249836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.249836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.314883 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.591 local terms energy: -74.083263 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -5.945 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -250.050158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.050158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.166033 (E_RNA) where: Base-Base interactions energy: -167.514 where: short stacking energy: -70.943 Base-Backbone interact. energy: -0.239 local terms energy: -82.413146 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -12.368 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: 270 Temperature: 0.900000 Total energy: -436.397649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.397649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.416290 (E_RNA) where: Base-Base interactions energy: -298.860 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.064 local terms energy: -137.492128 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -40.751 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -388.580325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.580325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.715385 (E_RNA) where: Base-Base interactions energy: -266.508 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.047 local terms energy: -122.160308 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -24.263 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -403.733295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.733295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.959388 (E_RNA) where: Base-Base interactions energy: -266.455 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.035 local terms energy: -137.469351 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -37.508 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -404.310755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.310755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.491058 (E_RNA) where: Base-Base interactions energy: -269.976 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.056 local terms energy: -134.459852 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.082 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -375.572404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.030753 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -103.778 Base-Backbone interact. energy: 0.083 local terms energy: -129.889440 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -33.402 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -361.305061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.800926 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.606 local terms energy: -115.998880 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -355.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214366 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -95.649 Base-Backbone interact. energy: -0.669 local terms energy: -118.738054 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -285.355636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.355636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.392247 (E_RNA) where: Base-Base interactions energy: -183.653 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.225 local terms energy: -101.514450 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -19.651 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -305.861565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.861565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927088 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -75.153 Base-Backbone interact. energy: -0.796 local terms energy: -106.476127 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -15.408 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -215.378571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.590368 (E_RNA) where: Base-Base interactions energy: -133.067 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.065 local terms energy: -82.457794 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -11.481 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: 271 Temperature: 0.900000 Total energy: -432.776167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.776167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.945360 (E_RNA) where: Base-Base interactions energy: -282.931 where: short stacking energy: -130.667 Base-Backbone interact. energy: 0.486 local terms energy: -150.500906 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -387.033348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033348 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.650 local terms energy: -137.843815 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: -0.000 (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: 271 Temperature: 1.000000 Total energy: -410.519657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.519657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.519657 (E_RNA) where: Base-Base interactions energy: -279.625 where: short stacking energy: -128.601 Base-Backbone interact. energy: 1.053 local terms energy: -131.948140 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.050000 Total energy: -371.163958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.163958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.386214 (E_RNA) where: Base-Base interactions energy: -247.741 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.682 local terms energy: -122.962830 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -24.268 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -407.206354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.206354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.358765 (E_RNA) where: Base-Base interactions energy: -282.215 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.111 local terms energy: -125.032731 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -32.554 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -372.229157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.229157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.287213 (E_RNA) where: Base-Base interactions energy: -248.339 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.314 local terms energy: -123.633867 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -345.230228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.631216 (E_RNA) where: Base-Base interactions energy: -215.358 where: short stacking energy: -90.509 Base-Backbone interact. energy: -1.221 local terms energy: -129.052298 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -285.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912526 (E_RNA) where: Base-Base interactions energy: -178.809 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.471 local terms energy: -106.632676 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -16.741 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -247.640801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.640801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.081922 (E_RNA) where: Base-Base interactions energy: -148.800 where: short stacking energy: -63.285 Base-Backbone interact. energy: -1.387 local terms energy: -97.894651 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -15.778 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -204.464591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.464591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.784208 (E_RNA) where: Base-Base interactions energy: -116.206 where: short stacking energy: -57.886 Base-Backbone interact. energy: -1.716 local terms energy: -86.861463 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -9.715 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: 272 Temperature: 0.900000 Total energy: -424.371899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.371899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.382444 (E_RNA) where: Base-Base interactions energy: -289.141 where: short stacking energy: -116.742 Base-Backbone interact. energy: 0.398 local terms energy: -135.638638 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -409.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.147212 (E_RNA) where: Base-Base interactions energy: -279.041 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.178 local terms energy: -130.928000 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -35.965 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -375.621322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.621322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.635900 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -109.823 Base-Backbone interact. energy: 0.573 local terms energy: -133.849206 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.811 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: 272 Temperature: 1.050000 Total energy: -392.990784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.990784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.093798 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.079 local terms energy: -134.906605 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -32.073 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -361.715443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.715443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.720003 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -96.080 Base-Backbone interact. energy: 0.265 local terms energy: -118.575066 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -25.643 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -350.544459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.544459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.001496 (E_RNA) where: Base-Base interactions energy: -236.725 where: short stacking energy: -87.546 Base-Backbone interact. energy: -1.018 local terms energy: -113.258174 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -326.775625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.775625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.775625 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -81.846 Base-Backbone interact. energy: 1.628 local terms energy: -124.187173 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.250000 Total energy: -298.413853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.413853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.963071 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -92.613 Base-Backbone interact. energy: 2.616 local terms energy: -99.749602 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.256 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -246.489290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.489290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626299 (E_RNA) where: Base-Base interactions energy: -146.465 where: short stacking energy: -60.099 Base-Backbone interact. energy: 1.602 local terms energy: -101.762896 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -10.734 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -222.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.537467 (E_RNA) where: Base-Base interactions energy: -133.785 where: short stacking energy: -55.808 Base-Backbone interact. energy: 1.257 local terms energy: -90.009172 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -10.129 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -429.082876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.082876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.132589 (E_RNA) where: Base-Base interactions energy: -295.504 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.343 local terms energy: -133.285705 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -408.295323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.295323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.680974 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.394 local terms energy: -137.856515 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -387.853875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975135 (E_RNA) where: Base-Base interactions energy: -267.319 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.114 local terms energy: -120.541374 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -380.435780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.435780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.964075 (E_RNA) where: Base-Base interactions energy: -262.970 where: short stacking energy: -101.390 Base-Backbone interact. energy: -2.048 local terms energy: -115.945703 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -366.996800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.996800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.044830 (E_RNA) where: Base-Base interactions energy: -250.511 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.359 local terms energy: -116.174415 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -28.817 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: 273 Temperature: 1.150000 Total energy: -341.966979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.966979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.069651 (E_RNA) where: Base-Base interactions energy: -218.900 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.248 local terms energy: -122.922100 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -25.072 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -342.377989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.377989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.529275 (E_RNA) where: Base-Base interactions energy: -221.548 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.603 local terms energy: -120.378458 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -281.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.214776 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.322 local terms energy: -100.549983 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -237.004536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.283033 (E_RNA) where: Base-Base interactions energy: -135.075 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.308 local terms energy: -101.899875 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -10.084 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -223.918748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.918748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095299 (E_RNA) where: Base-Base interactions energy: -128.820 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.300 local terms energy: -94.974931 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -425.179655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.179655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.650208 (E_RNA) where: Base-Base interactions energy: -287.348 where: short stacking energy: -124.464 Base-Backbone interact. energy: -1.305 local terms energy: -136.997549 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -32.946 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -408.395869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.395869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.589027 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -119.752 Base-Backbone interact. energy: 0.974 local terms energy: -142.028994 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -394.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.921132 (E_RNA) where: Base-Base interactions energy: -257.096 where: short stacking energy: -111.404 Base-Backbone interact. energy: 0.025 local terms energy: -137.849954 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -30.399 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -380.248465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.248465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.325110 (E_RNA) where: Base-Base interactions energy: -254.920 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.660 local terms energy: -124.744337 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -31.511 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -354.314954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.362128 (E_RNA) where: Base-Base interactions energy: -232.895 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.115 local terms energy: -121.352388 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.522 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -355.742248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.742248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.032524 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -94.938 Base-Backbone interact. energy: 0.593 local terms energy: -119.827182 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -28.341 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -353.591435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.591435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617379 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -104.224 Base-Backbone interact. energy: 0.402 local terms energy: -119.454185 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -287.941170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.941170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.950164 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -70.375 Base-Backbone interact. energy: -1.249 local terms energy: -112.184219 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -18.960 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -232.390494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.390494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.604673 (E_RNA) where: Base-Base interactions energy: -130.693 where: short stacking energy: -51.691 Base-Backbone interact. energy: -1.019 local terms energy: -100.892211 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -9.951 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -189.923689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.923689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.709551 (E_RNA) where: Base-Base interactions energy: -98.675 where: short stacking energy: -35.772 Base-Backbone interact. energy: -0.235 local terms energy: -91.800045 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -424.952048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.952048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.304651 (E_RNA) where: Base-Base interactions energy: -289.364 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.178 local terms energy: -135.762139 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -34.427 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -416.522465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.522465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.599170 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.150 local terms energy: -146.474720 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -403.075653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.075653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.205953 (E_RNA) where: Base-Base interactions energy: -277.353 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.519 local terms energy: -125.333838 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -379.555812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.555812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641659 (E_RNA) where: Base-Base interactions energy: -259.908 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.251 local terms energy: -119.482774 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -28.683 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: 275 Temperature: 1.100000 Total energy: -349.887386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.965651 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.049 local terms energy: -113.929158 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -27.467 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -350.545274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.545274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.883016 (E_RNA) where: Base-Base interactions energy: -228.799 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.187 local terms energy: -121.897840 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -27.118 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -337.381671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.381671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390090 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.476 local terms energy: -102.517555 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -26.679 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -264.216616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.216616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279477 (E_RNA) where: Base-Base interactions energy: -177.733 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.768 local terms energy: -85.778578 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -6.951 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -254.664514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.664514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.741010 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.300 local terms energy: -91.790290 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -16.206 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -183.124570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.124570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.846056 (E_RNA) where: Base-Base interactions energy: -117.333 where: short stacking energy: -43.894 Base-Backbone interact. energy: -1.201 local terms energy: -65.312326 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: 7.631 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -424.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.411170 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.593 local terms energy: -145.044015 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -41.963 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: 276 Temperature: 0.950000 Total energy: -409.685141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.685141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.939621 (E_RNA) where: Base-Base interactions energy: -276.318 where: short stacking energy: -113.624 Base-Backbone interact. energy: 0.125 local terms energy: -133.746230 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -415.529238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.529238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.570034 (E_RNA) where: Base-Base interactions energy: -279.804 where: short stacking energy: -118.806 Base-Backbone interact. energy: -2.861 local terms energy: -132.904620 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -32.377 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -376.603240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.603240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620710 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.357 local terms energy: -127.950631 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -32.199 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -368.247366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.247366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.623944 (E_RNA) where: Base-Base interactions energy: -252.786 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.242 local terms energy: -115.596179 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -335.176856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.176856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197644 (E_RNA) where: Base-Base interactions energy: -223.312 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.832 local terms energy: -111.053371 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -328.789695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.986268 (E_RNA) where: Base-Base interactions energy: -210.755 where: short stacking energy: -87.626 Base-Backbone interact. energy: 1.828 local terms energy: -120.058822 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -28.098 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -261.816536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.816536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.900088 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -76.002 Base-Backbone interact. energy: 1.172 local terms energy: -106.278829 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -14.779 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -219.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.096011 (E_RNA) where: Base-Base interactions energy: -134.434 where: short stacking energy: -50.988 Base-Backbone interact. energy: -2.049 local terms energy: -85.613205 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -217.954969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.113796 (E_RNA) where: Base-Base interactions energy: -129.218 where: short stacking energy: -62.021 Base-Backbone interact. energy: 0.414 local terms energy: -89.310025 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -13.206 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: 277 Temperature: 0.900000 Total energy: -420.717472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.787304 (E_RNA) where: Base-Base interactions energy: -275.142 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.133 local terms energy: -145.512323 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.029 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: 277 Temperature: 0.950000 Total energy: -418.676188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.676188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.853300 (E_RNA) where: Base-Base interactions energy: -276.514 where: short stacking energy: -124.634 Base-Backbone interact. energy: 0.173 local terms energy: -142.512914 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.470 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: 277 Temperature: 1.000000 Total energy: -407.100678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.100678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.220555 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -108.404 Base-Backbone interact. energy: -1.184 local terms energy: -137.173792 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -396.484888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603668 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.016 local terms energy: -131.118980 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -351.475308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.475308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.519928 (E_RNA) where: Base-Base interactions energy: -228.577 where: short stacking energy: -85.704 Base-Backbone interact. energy: 2.776 local terms energy: -125.719403 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -22.495 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -345.056039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.056039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.079404 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -92.436 Base-Backbone interact. energy: -2.274 local terms energy: -119.197141 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -313.816311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.816311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.901995 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.093 local terms energy: -122.428395 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -241.612447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.612447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.309147 (E_RNA) where: Base-Base interactions energy: -156.396 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.447 local terms energy: -85.465893 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -9.261 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -258.493213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.493213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.614788 (E_RNA) where: Base-Base interactions energy: -146.140 where: short stacking energy: -64.925 Base-Backbone interact. energy: 0.387 local terms energy: -112.861549 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -16.241 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: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -206.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.786509 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -51.656 Base-Backbone interact. energy: -1.572 local terms energy: -69.901516 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -415.156322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.156322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.207538 (E_RNA) where: Base-Base interactions energy: -278.014 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.142 local terms energy: -137.051146 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -29.189 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: 278 Temperature: 0.950000 Total energy: -408.199302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.199302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.203417 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.062 local terms energy: -142.770961 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -39.896 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: 278 Temperature: 1.000000 Total energy: -422.125293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.125293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.243985 (E_RNA) where: Base-Base interactions energy: -294.439 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.366 local terms energy: -127.439171 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -388.069795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219904 (E_RNA) where: Base-Base interactions energy: -256.417 where: short stacking energy: -105.428 Base-Backbone interact. energy: -1.233 local terms energy: -130.570039 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -34.783 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -354.914803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.914803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.087847 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.550 local terms energy: -129.271184 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -26.213 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -351.561150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.658117 (E_RNA) where: Base-Base interactions energy: -230.532 where: short stacking energy: -98.427 Base-Backbone interact. energy: -1.024 local terms energy: -120.102013 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -326.726002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.773668 (E_RNA) where: Base-Base interactions energy: -221.451 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.230 local terms energy: -105.093220 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -233.245818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.245818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.203266 (E_RNA) where: Base-Base interactions energy: -134.114 where: short stacking energy: -64.115 Base-Backbone interact. energy: 0.454 local terms energy: -102.543815 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -246.219025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.219025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.393623 (E_RNA) where: Base-Base interactions energy: -157.407 where: short stacking energy: -72.042 Base-Backbone interact. energy: 0.180 local terms energy: -89.166533 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -10.834 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -184.622675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.622675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.930817 (E_RNA) where: Base-Base interactions energy: -98.967 where: short stacking energy: -41.797 Base-Backbone interact. energy: -1.156 local terms energy: -85.807793 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -407.511612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.511612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.523136 (E_RNA) where: Base-Base interactions energy: -277.155 where: short stacking energy: -110.226 Base-Backbone interact. energy: 0.316 local terms energy: -130.684410 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -426.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.356502 (E_RNA) where: Base-Base interactions energy: -286.520 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.294 local terms energy: -140.542139 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -389.664634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667528 (E_RNA) where: Base-Base interactions energy: -256.753 where: short stacking energy: -121.914 Base-Backbone interact. energy: -1.247 local terms energy: -131.667657 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -395.124491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.124491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.170583 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -119.914 Base-Backbone interact. energy: -1.462 local terms energy: -127.893902 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -367.099483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.099483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.195393 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.216 local terms energy: -127.727565 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -31.832 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -352.221168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.221168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.262867 (E_RNA) where: Base-Base interactions energy: -239.029 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.097 local terms energy: -113.136441 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -28.813 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: 279 Temperature: 1.200000 Total energy: -312.477685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.477685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.477685 (E_RNA) where: Base-Base interactions energy: -209.357 where: short stacking energy: -86.745 Base-Backbone interact. energy: -1.136 local terms energy: -101.983813 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -21.487 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -257.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.834946 (E_RNA) where: Base-Base interactions energy: -157.974 where: short stacking energy: -61.920 Base-Backbone interact. energy: -0.506 local terms energy: -99.354994 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -9.326 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -239.143382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.143382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.691913 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -57.329 Base-Backbone interact. energy: 1.127 local terms energy: -76.672654 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -8.716 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -186.700958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.700958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.910112 (E_RNA) where: Base-Base interactions energy: -103.723 where: short stacking energy: -45.255 Base-Backbone interact. energy: -0.025 local terms energy: -85.161451 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 2.209 (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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -436.956720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.066210 (E_RNA) where: Base-Base interactions energy: -293.200 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.069 local terms energy: -143.797322 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -406.181130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.181130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.258007 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.483 local terms energy: -138.209319 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -31.136 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -408.177640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.177640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313166 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.565 local terms energy: -140.034350 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -375.603697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.676417 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -107.424 Base-Backbone interact. energy: -1.436 local terms energy: -117.489047 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -372.621378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.621378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.766980 (E_RNA) where: Base-Base interactions energy: -245.938 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.406 local terms energy: -126.423064 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -32.165 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -363.769206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.769206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888977 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.139 local terms energy: -133.449460 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -34.354 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -279.032393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.032393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.325508 (E_RNA) where: Base-Base interactions energy: -172.039 where: short stacking energy: -72.494 Base-Backbone interact. energy: -0.509 local terms energy: -106.777465 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -327.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.712802 (E_RNA) where: Base-Base interactions energy: -214.443 where: short stacking energy: -88.239 Base-Backbone interact. energy: -0.369 local terms energy: -112.900251 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -28.227 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -258.371952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.371952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.468254 (E_RNA) where: Base-Base interactions energy: -173.616 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.243 local terms energy: -84.609858 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -13.582 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -190.822475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.822475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.097965 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.214 local terms energy: -83.281022 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -437.036785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.036785 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -117.502 Base-Backbone interact. energy: 0.041 local terms energy: -142.691382 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: -0.000 (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: 281 Temperature: 0.950000 Total energy: -419.569281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.569281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.608406 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.096 local terms energy: -139.546210 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.763 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: 281 Temperature: 1.000000 Total energy: -397.311238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.311238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.354940 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.574 local terms energy: -128.740443 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -390.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799736 (E_RNA) where: Base-Base interactions energy: -261.672 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.371 local terms energy: -128.756731 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -343.717757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.717757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870806 (E_RNA) where: Base-Base interactions energy: -222.010 where: short stacking energy: -94.885 Base-Backbone interact. energy: -0.366 local terms energy: -121.494791 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -361.022247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.022247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.022247 (E_RNA) where: Base-Base interactions energy: -237.992 where: short stacking energy: -98.494 Base-Backbone interact. energy: 0.381 local terms energy: -123.411390 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -272.677308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.677308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.924183 (E_RNA) where: Base-Base interactions energy: -171.446 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.797 local terms energy: -100.681488 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -12.484 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: 281 Temperature: 1.250000 Total energy: -312.115761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.115761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.147190 (E_RNA) where: Base-Base interactions energy: -208.487 where: short stacking energy: -90.138 Base-Backbone interact. energy: 0.223 local terms energy: -103.883482 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -19.013 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -253.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.759409 (E_RNA) where: Base-Base interactions energy: -165.997 where: short stacking energy: -68.558 Base-Backbone interact. energy: 2.381 local terms energy: -90.143299 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -15.767 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -193.759829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.759829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.445446 (E_RNA) where: Base-Base interactions energy: -117.656 where: short stacking energy: -46.725 Base-Backbone interact. energy: 0.846 local terms energy: -77.634973 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: 1.757 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -425.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.169700 (E_RNA) where: Base-Base interactions energy: -277.132 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.036 local terms energy: -148.002331 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -37.776 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: 282 Temperature: 0.950000 Total energy: -423.644013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.644013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.659142 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.375 local terms energy: -134.285741 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.216 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -391.237521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.237521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304366 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -114.622 Base-Backbone interact. energy: -1.239 local terms energy: -132.457572 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -387.581559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.581559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606350 (E_RNA) where: Base-Base interactions energy: -256.509 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.238 local terms energy: -130.858837 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -30.998 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -354.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.339948 (E_RNA) where: Base-Base interactions energy: -226.572 where: short stacking energy: -97.984 Base-Backbone interact. energy: 0.261 local terms energy: -128.029519 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -28.311 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -346.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.067774 (E_RNA) where: Base-Base interactions energy: -233.698 where: short stacking energy: -97.243 Base-Backbone interact. energy: -0.670 local terms energy: -111.699883 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -313.060316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.060316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.060316 (E_RNA) where: Base-Base interactions energy: -213.832 where: short stacking energy: -89.936 Base-Backbone interact. energy: 0.290 local terms energy: -99.518381 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -242.456451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.456451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.582262 (E_RNA) where: Base-Base interactions energy: -148.911 where: short stacking energy: -62.590 Base-Backbone interact. energy: -1.098 local terms energy: -92.572599 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -12.777 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -249.074906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.074906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.297173 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -65.251 Base-Backbone interact. energy: 3.360 local terms energy: -96.699964 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -19.584 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: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -205.475038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.475038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.583493 (E_RNA) where: Base-Base interactions energy: -124.388 where: short stacking energy: -56.899 Base-Backbone interact. energy: 0.325 local terms energy: -81.520223 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -425.767706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.767706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.866746 (E_RNA) where: Base-Base interactions energy: -286.477 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.095 local terms energy: -139.294104 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -419.190705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.190705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226325 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.232 local terms energy: -130.861550 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -398.789663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.789663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.793005 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -117.990 Base-Backbone interact. energy: -1.544 local terms energy: -133.520307 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.957 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -381.264133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.264133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526761 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.037 local terms energy: -128.036744 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -34.850 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: 283 Temperature: 1.100000 Total energy: -368.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.879458 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -100.411 Base-Backbone interact. energy: 1.353 local terms energy: -132.969873 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -375.380091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.380091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.380091 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.530 local terms energy: -127.086890 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: -0.000 (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: 283 Temperature: 1.200000 Total energy: -313.358981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.358981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.398632 (E_RNA) where: Base-Base interactions energy: -207.198 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.395 local terms energy: -105.805718 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -293.928247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.928247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469126 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -81.537 Base-Backbone interact. energy: 0.329 local terms energy: -102.818198 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -21.890 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -244.247645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.247645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305297 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -58.182 Base-Backbone interact. energy: -1.695 local terms energy: -90.178159 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -7.179 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -211.055185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.055185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.657459 (E_RNA) where: Base-Base interactions energy: -146.451 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.560 local terms energy: -64.645921 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -2.102 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -423.978552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.978552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.978552 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.167 local terms energy: -126.908953 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -36.781 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -410.557111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.557111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.585477 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.265 local terms energy: -140.150410 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.741 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -414.447207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.447207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.565483 (E_RNA) where: Base-Base interactions energy: -281.532 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.417 local terms energy: -132.616484 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -402.660613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.660613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.735216 (E_RNA) where: Base-Base interactions energy: -264.655 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.056 local terms energy: -138.024799 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -35.836 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -361.042170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.042170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060356 (E_RNA) where: Base-Base interactions energy: -236.439 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.102 local terms energy: -124.518927 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.950 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: 284 Temperature: 1.150000 Total energy: -374.538941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.735772 (E_RNA) where: Base-Base interactions energy: -243.255 where: short stacking energy: -101.655 Base-Backbone interact. energy: -2.051 local terms energy: -129.429844 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -327.187341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.351307 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.251 local terms energy: -96.632400 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -23.717 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: 284 Temperature: 1.250000 Total energy: -283.807639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.807639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.812701 (E_RNA) where: Base-Base interactions energy: -176.814 where: short stacking energy: -68.469 Base-Backbone interact. energy: 1.974 local terms energy: -108.973051 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -210.002065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.002065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.173411 (E_RNA) where: Base-Base interactions energy: -125.511 where: short stacking energy: -61.516 Base-Backbone interact. energy: 0.526 local terms energy: -85.188178 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -2.662 tors. eta vs tors. theta energy: -11.893 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -280.227026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.227026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.349146 (E_RNA) where: Base-Base interactions energy: -181.998 where: short stacking energy: -71.595 Base-Backbone interact. energy: -0.335 local terms energy: -98.016368 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -20.089 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -430.161814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.161814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216186 (E_RNA) where: Base-Base interactions energy: -304.323 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.446 local terms energy: -125.447264 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -417.380811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.380811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.432929 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -133.226 Base-Backbone interact. energy: -1.244 local terms energy: -131.216821 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -33.383 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -400.460531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.460531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.500632 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.507 local terms energy: -131.692182 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -379.482236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.482236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576603 (E_RNA) where: Base-Base interactions energy: -257.936 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.405 local terms energy: -121.235412 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -24.323 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -382.327708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.605147 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.922 local terms energy: -124.456125 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -28.671 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: 285 Temperature: 1.150000 Total energy: -371.310159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.310159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.392387 (E_RNA) where: Base-Base interactions energy: -254.060 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.192 local terms energy: -117.139592 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -30.502 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -301.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.830796 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -78.084 Base-Backbone interact. energy: -0.268 local terms energy: -103.088426 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -287.129304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.354577 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -81.713 Base-Backbone interact. energy: -0.940 local terms energy: -107.046665 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -18.813 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -240.517142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.517142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.569619 (E_RNA) where: Base-Base interactions energy: -143.504 where: short stacking energy: -71.267 Base-Backbone interact. energy: 1.354 local terms energy: -98.419948 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -20.692 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -243.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.200795 (E_RNA) where: Base-Base interactions energy: -138.926 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.699 local terms energy: -103.575609 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -11.329 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: 286 Temperature: 0.900000 Total energy: -425.420479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.420479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.421419 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.300 local terms energy: -132.476093 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -36.629 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -419.727342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.727342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.871517 (E_RNA) where: Base-Base interactions energy: -291.088 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.078 local terms energy: -128.705715 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -381.778723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.243237 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.261 local terms energy: -120.369811 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -25.724 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -377.430056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430056 (E_RNA) where: Base-Base interactions energy: -266.245 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.278 local terms energy: -110.907354 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: -0.000 (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: 286 Temperature: 1.100000 Total energy: -384.822689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.822689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.823903 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.383 local terms energy: -125.666996 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -32.755 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -366.630806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.630806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.209155 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.231 local terms energy: -122.645510 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -259.738206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.738206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.767995 (E_RNA) where: Base-Base interactions energy: -157.676 where: short stacking energy: -75.144 Base-Backbone interact. energy: -1.459 local terms energy: -100.632939 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -257.621710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.621710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.621710 (E_RNA) where: Base-Base interactions energy: -160.237 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.236 local terms energy: -97.147956 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -289.142564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.142564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.446949 (E_RNA) where: Base-Base interactions energy: -177.231 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.238 local terms energy: -111.978054 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -20.910 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -230.846004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.846004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965459 (E_RNA) where: Base-Base interactions energy: -142.108 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.126 local terms energy: -88.731010 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -10.406 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -433.961767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.140291 (E_RNA) where: Base-Base interactions energy: -283.192 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.085 local terms energy: -150.863117 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -420.934727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.071933 (E_RNA) where: Base-Base interactions energy: -282.808 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.745 local terms energy: -137.519519 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -379.820378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.820378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.862166 (E_RNA) where: Base-Base interactions energy: -258.939 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.740 local terms energy: -120.182661 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -411.271314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.271314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.531462 (E_RNA) where: Base-Base interactions energy: -269.052 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.290 local terms energy: -142.189836 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.555 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -390.518275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.518275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588159 (E_RNA) where: Base-Base interactions energy: -267.937 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.397 local terms energy: -122.254252 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -370.763886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.764649 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.419 local terms energy: -125.507156 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -282.769133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.769133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.885202 (E_RNA) where: Base-Base interactions energy: -196.173 where: short stacking energy: -86.977 Base-Backbone interact. energy: 2.790 local terms energy: -89.502484 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -301.529963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.529963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.853845 (E_RNA) where: Base-Base interactions energy: -199.020 where: short stacking energy: -89.416 Base-Backbone interact. energy: 0.709 local terms energy: -103.542472 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -20.099 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -250.075541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.075541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.272281 (E_RNA) where: Base-Base interactions energy: -156.584 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.538 local terms energy: -93.149911 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -8.318 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -234.303407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.303407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.515706 (E_RNA) where: Base-Base interactions energy: -146.857 where: short stacking energy: -62.190 Base-Backbone interact. energy: 1.035 local terms energy: -88.693562 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -9.935 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -428.351642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.351642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.400389 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.105 local terms energy: -134.026690 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -405.982106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.982106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.248387 (E_RNA) where: Base-Base interactions energy: -268.095 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.397 local terms energy: -137.756260 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -387.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.871173 (E_RNA) where: Base-Base interactions energy: -254.893 where: short stacking energy: -114.401 Base-Backbone interact. energy: 0.405 local terms energy: -133.383505 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -32.397 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: 288 Temperature: 1.050000 Total energy: -401.855336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.088440 (E_RNA) where: Base-Base interactions energy: -267.081 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.014 local terms energy: -134.993263 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -398.428250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.428250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.521097 (E_RNA) where: Base-Base interactions energy: -273.346 where: short stacking energy: -109.992 Base-Backbone interact. energy: -1.059 local terms energy: -124.116122 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -366.185143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.185143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.305218 (E_RNA) where: Base-Base interactions energy: -243.549 where: short stacking energy: -108.026 Base-Backbone interact. energy: 0.403 local terms energy: -123.158666 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -34.806 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -294.809396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.809396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.902763 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.332 local terms energy: -108.521102 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -266.850314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.850314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.065899 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -76.281 Base-Backbone interact. energy: 0.171 local terms energy: -95.899457 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -18.686 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -247.409357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.409357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619063 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -62.964 Base-Backbone interact. energy: 0.036 local terms energy: -96.893615 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -9.836 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -216.350687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.350687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.438730 (E_RNA) where: Base-Base interactions energy: -128.093 where: short stacking energy: -54.429 Base-Backbone interact. energy: -0.651 local terms energy: -87.694469 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -8.405 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -422.944435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177738 (E_RNA) where: Base-Base interactions energy: -284.558 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.335 local terms energy: -138.284360 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -404.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.535052 (E_RNA) where: Base-Base interactions energy: -264.483 where: short stacking energy: -116.110 Base-Backbone interact. energy: -1.697 local terms energy: -138.354997 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -402.226653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.226653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.389302 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.785 local terms energy: -134.045789 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -403.927451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.962480 (E_RNA) where: Base-Base interactions energy: -257.600 where: short stacking energy: -120.730 Base-Backbone interact. energy: -2.653 local terms energy: -143.709403 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -36.523 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -395.295062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.295062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.358134 (E_RNA) where: Base-Base interactions energy: -267.127 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.321 local terms energy: -127.910299 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -37.899 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -382.205402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.205402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.244915 (E_RNA) where: Base-Base interactions energy: -262.106 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.806 local terms energy: -119.333160 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -295.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.570363 (E_RNA) where: Base-Base interactions energy: -195.004 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.797 local terms energy: -99.769563 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -19.000 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -246.710968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.710968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.838289 (E_RNA) where: Base-Base interactions energy: -141.484 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.923 local terms energy: -104.430950 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -18.144 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -216.768464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118542 (E_RNA) where: Base-Base interactions energy: -126.229 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.757 local terms energy: -90.132656 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -2.821 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -237.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.855188 (E_RNA) where: Base-Base interactions energy: -152.724 where: short stacking energy: -53.476 Base-Backbone interact. energy: 0.950 local terms energy: -86.081409 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -11.128 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: 290 Temperature: 0.900000 Total energy: -427.344850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.344850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373176 (E_RNA) where: Base-Base interactions energy: -291.762 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.167 local terms energy: -135.444750 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -32.690 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: 290 Temperature: 0.950000 Total energy: -397.608714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.608714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.858704 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.601 local terms energy: -128.667252 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -34.001 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -408.853388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.853388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.042568 (E_RNA) where: Base-Base interactions energy: -273.252 where: short stacking energy: -116.186 Base-Backbone interact. energy: 0.086 local terms energy: -135.876408 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -375.006702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.006702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.244077 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.031 local terms energy: -130.266107 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -33.316 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -377.805315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.805315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.239082 (E_RNA) where: Base-Base interactions energy: -251.590 where: short stacking energy: -112.096 Base-Backbone interact. energy: -1.015 local terms energy: -125.633613 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -355.553337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.553337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.159994 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -86.327 Base-Backbone interact. energy: -0.534 local terms energy: -109.513277 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -316.214225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.214225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.515628 (E_RNA) where: Base-Base interactions energy: -195.057 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.373 local terms energy: -121.085476 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -22.887 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -264.407538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.407538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.650815 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -82.760 Base-Backbone interact. energy: -1.117 local terms energy: -105.378872 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -18.844 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: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -251.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.666755 (E_RNA) where: Base-Base interactions energy: -155.489 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.307 local terms energy: -95.870857 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -15.022 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -240.579902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.579902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.707075 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -61.382 Base-Backbone interact. energy: -1.356 local terms energy: -93.529122 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -431.793958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.793958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813382 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.395 local terms energy: -131.958827 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -405.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.849581 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.324 local terms energy: -141.420666 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -374.257131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366608 (E_RNA) where: Base-Base interactions energy: -242.935 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.253 local terms energy: -131.178043 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -374.725037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849455 (E_RNA) where: Base-Base interactions energy: -249.188 where: short stacking energy: -98.548 Base-Backbone interact. energy: -0.650 local terms energy: -125.010767 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -377.270217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.270217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317568 (E_RNA) where: Base-Base interactions energy: -245.831 where: short stacking energy: -105.800 Base-Backbone interact. energy: 2.941 local terms energy: -134.427913 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -31.826 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -324.386266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.428981 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.831 local terms energy: -127.669310 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -25.016 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -316.275766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.275766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.473357 (E_RNA) where: Base-Base interactions energy: -219.897 where: short stacking energy: -84.099 Base-Backbone interact. energy: -0.766 local terms energy: -95.810340 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -21.577 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -251.986799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.986799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.147478 (E_RNA) where: Base-Base interactions energy: -162.112 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.602 local terms energy: -89.433630 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -11.838 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -256.611739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.644966 (E_RNA) where: Base-Base interactions energy: -162.519 where: short stacking energy: -67.234 Base-Backbone interact. energy: -0.433 local terms energy: -93.693737 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -6.797 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -226.525251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547751 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -60.190 Base-Backbone interact. energy: 4.964 local terms energy: -96.103619 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -0.422 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -430.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.131613 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.846 local terms energy: -139.804926 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -42.759 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -423.895722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.895722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.941815 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.337 local terms energy: -135.290112 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -388.377368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.377368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.971885 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.625 local terms energy: -127.688735 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -382.042660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.042660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.084784 (E_RNA) where: Base-Base interactions energy: -249.877 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.069 local terms energy: -132.139234 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -392.927446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.026152 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.394 local terms energy: -136.358781 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -36.081 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -317.068162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.068162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.463494 (E_RNA) where: Base-Base interactions energy: -218.508 where: short stacking energy: -103.793 Base-Backbone interact. energy: 1.065 local terms energy: -100.020837 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -21.259 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -326.799474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.799474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.930405 (E_RNA) where: Base-Base interactions energy: -220.968 where: short stacking energy: -81.691 Base-Backbone interact. energy: 1.497 local terms energy: -107.459540 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -15.459 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -261.207778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.207778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.262848 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.235 local terms energy: -98.479894 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -10.807 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -267.427522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.458294 (E_RNA) where: Base-Base interactions energy: -172.562 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.054 local terms energy: -94.842954 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -16.953 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -255.822342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.822342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.822342 (E_RNA) where: Base-Base interactions energy: -157.451 where: short stacking energy: -63.953 Base-Backbone interact. energy: -1.475 local terms energy: -96.896686 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -434.959187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.056691 (E_RNA) where: Base-Base interactions energy: -288.822 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.690 local terms energy: -145.544982 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -42.424 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -423.719500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.719500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.733011 (E_RNA) where: Base-Base interactions energy: -286.237 where: short stacking energy: -123.316 Base-Backbone interact. energy: -0.072 local terms energy: -137.424101 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -408.300992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.300992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.334878 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.366 local terms energy: -147.525922 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -402.293934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.293934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.293934 (E_RNA) where: Base-Base interactions energy: -272.355 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.199 local terms energy: -129.740369 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -385.021763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.175515 (E_RNA) where: Base-Base interactions energy: -250.810 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.125 local terms energy: -134.239844 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -32.974 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -326.314733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.314733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575298 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -86.478 Base-Backbone interact. energy: 0.020 local terms energy: -119.955466 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -339.058077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.138824 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -103.053 Base-Backbone interact. energy: 0.980 local terms energy: -95.365114 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -278.585930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.829656 (E_RNA) where: Base-Base interactions energy: -176.143 where: short stacking energy: -82.684 Base-Backbone interact. energy: 0.815 local terms energy: -103.501730 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.832 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -227.938331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.105043 (E_RNA) where: Base-Base interactions energy: -132.839 where: short stacking energy: -56.972 Base-Backbone interact. energy: -1.401 local terms energy: -93.865079 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -8.286 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -223.525662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.714520 (E_RNA) where: Base-Base interactions energy: -131.147 where: short stacking energy: -51.337 Base-Backbone interact. energy: -0.553 local terms energy: -92.014479 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -6.796 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -432.136479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.136479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.136479 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.599 local terms energy: -141.963186 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -432.087209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.087209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.087209 (E_RNA) where: Base-Base interactions energy: -291.270 where: short stacking energy: -124.822 Base-Backbone interact. energy: 0.219 local terms energy: -141.037002 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -0.000 (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: 294 Temperature: 1.000000 Total energy: -392.047564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.150600 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.858 local terms energy: -130.476299 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.414 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -397.021281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.021281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.039481 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -114.321 Base-Backbone interact. energy: -0.914 local terms energy: -128.214791 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -325.508212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.508212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529861 (E_RNA) where: Base-Base interactions energy: -205.479 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.470 local terms energy: -119.580517 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -18.088 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -344.032552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.032552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.073453 (E_RNA) where: Base-Base interactions energy: -223.356 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.463 local terms energy: -120.254436 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -346.968061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.968061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.849403 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -91.588 Base-Backbone interact. energy: 1.722 local terms energy: -117.047164 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -244.997011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.048357 (E_RNA) where: Base-Base interactions energy: -140.674 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.449 local terms energy: -103.925944 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -15.546 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -240.934564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.934564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.023964 (E_RNA) where: Base-Base interactions energy: -152.337 where: short stacking energy: -56.949 Base-Backbone interact. energy: -0.916 local terms energy: -87.771091 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -10.458 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -203.513822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.513822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.545212 (E_RNA) where: Base-Base interactions energy: -121.424 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.420 local terms energy: -81.701114 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -3.369 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: 295 Temperature: 0.900000 Total energy: -428.293259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.293259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.293259 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.043 local terms energy: -141.217172 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: -0.000 (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: 295 Temperature: 0.950000 Total energy: -431.000982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.000982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.000982 (E_RNA) where: Base-Base interactions energy: -281.168 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.696 local terms energy: -149.137475 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -0.000 (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: 295 Temperature: 1.000000 Total energy: -387.199292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.199292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.402352 (E_RNA) where: Base-Base interactions energy: -253.802 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.361 local terms energy: -133.239335 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.915 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: 295 Temperature: 1.050000 Total energy: -393.422013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.422013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.473233 (E_RNA) where: Base-Base interactions energy: -270.791 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.056 local terms energy: -122.626529 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -34.388 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -345.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.109280 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.631 local terms energy: -117.793273 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -22.035 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -382.559224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.559224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.831196 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.520 local terms energy: -127.958129 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -329.353658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.353658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.503664 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -79.149 Base-Backbone interact. energy: -2.262 local terms energy: -108.106660 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -23.887 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: 295 Temperature: 1.250000 Total energy: -248.201887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.201887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.201887 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.532 local terms energy: -84.372554 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -246.516390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.516390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.791965 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.247 local terms energy: -97.646622 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -15.772 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -224.981703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.981703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048311 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -55.045 Base-Backbone interact. energy: -1.110 local terms energy: -85.995829 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -16.089 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -428.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514198 (E_RNA) where: Base-Base interactions energy: -291.570 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.071 local terms energy: -136.873584 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -33.355 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: 296 Temperature: 0.950000 Total energy: -429.035787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.035787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.035787 (E_RNA) where: Base-Base interactions energy: -287.632 where: short stacking energy: -127.710 Base-Backbone interact. energy: -0.005 local terms energy: -141.399011 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: -0.000 (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: 296 Temperature: 1.000000 Total energy: -379.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.027404 (E_RNA) where: Base-Base interactions energy: -255.803 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.146 local terms energy: -124.077677 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -36.424 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: 296 Temperature: 1.050000 Total energy: -382.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.563833 (E_RNA) where: Base-Base interactions energy: -251.325 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.223 local terms energy: -131.015891 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -394.789351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.789351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.855458 (E_RNA) where: Base-Base interactions energy: -274.200 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.240 local terms energy: -120.415112 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -328.779961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.779961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.779961 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -89.598 Base-Backbone interact. energy: -1.174 local terms energy: -98.323586 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.200000 Total energy: -366.324209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.324209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.420024 (E_RNA) where: Base-Base interactions energy: -243.415 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.578 local terms energy: -122.427866 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -235.140606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.205375 (E_RNA) where: Base-Base interactions energy: -143.507 where: short stacking energy: -56.943 Base-Backbone interact. energy: 1.794 local terms energy: -93.492566 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -5.349 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -250.168920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.168920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.523813 (E_RNA) where: Base-Base interactions energy: -148.220 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.461 local terms energy: -101.842930 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -13.430 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -216.809905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.884962 (E_RNA) where: Base-Base interactions energy: -132.906 where: short stacking energy: -56.859 Base-Backbone interact. energy: 0.281 local terms energy: -84.260498 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -427.978562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.978562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.048802 (E_RNA) where: Base-Base interactions energy: -296.207 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.663 local terms energy: -131.178827 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -416.506890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.506890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.560226 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.311 local terms energy: -137.553937 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -40.559 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: 297 Temperature: 1.000000 Total energy: -398.198381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.259988 (E_RNA) where: Base-Base interactions energy: -257.160 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.005 local terms energy: -141.095143 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.612 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -395.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.605227 (E_RNA) where: Base-Base interactions energy: -273.618 where: short stacking energy: -116.215 Base-Backbone interact. energy: 1.305 local terms energy: -123.292441 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -35.297 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: 297 Temperature: 1.100000 Total energy: -389.415545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.415545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.455857 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.126 local terms energy: -132.655168 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -345.138556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.138556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.282008 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.076 local terms energy: -126.846111 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -346.521585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.590603 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -110.127 Base-Backbone interact. energy: -0.427 local terms energy: -108.482707 where: bonds (distance) C4'-P energy: -10.105 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -252.921903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.921903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.981619 (E_RNA) where: Base-Base interactions energy: -150.709 where: short stacking energy: -74.314 Base-Backbone interact. energy: -1.541 local terms energy: -100.731440 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -13.794 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -234.145895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.145895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.178030 (E_RNA) where: Base-Base interactions energy: -142.447 where: short stacking energy: -56.066 Base-Backbone interact. energy: -1.658 local terms energy: -90.073053 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -7.516 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -200.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.707417 (E_RNA) where: Base-Base interactions energy: -129.912 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.741 local terms energy: -70.054135 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -4.979 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -441.864402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.864402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.877599 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -120.702 Base-Backbone interact. energy: 0.026 local terms energy: -142.443716 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -40.870 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: 298 Temperature: 0.950000 Total energy: -418.702974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.746796 (E_RNA) where: Base-Base interactions energy: -288.729 where: short stacking energy: -112.537 Base-Backbone interact. energy: -1.145 local terms energy: -128.873119 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -34.798 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -401.605082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.605082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.815940 (E_RNA) where: Base-Base interactions energy: -262.894 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.749 local terms energy: -138.173441 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -34.916 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: 298 Temperature: 1.050000 Total energy: -377.002378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.002378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.067300 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -102.383 Base-Backbone interact. energy: 0.683 local terms energy: -135.438841 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -378.862783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.862783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.092150 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.390 local terms energy: -117.003258 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -367.152170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.350181 (E_RNA) where: Base-Base interactions energy: -235.783 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.177 local terms energy: -131.390094 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -348.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.239262 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.017 local terms energy: -123.927909 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -249.273739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.273739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.297253 (E_RNA) where: Base-Base interactions energy: -156.723 where: short stacking energy: -61.458 Base-Backbone interact. energy: -1.152 local terms energy: -91.421778 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -15.481 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -259.182712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.182712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.245475 (E_RNA) where: Base-Base interactions energy: -156.117 where: short stacking energy: -60.916 Base-Backbone interact. energy: 0.673 local terms energy: -103.801880 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -6.998 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -220.978854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.978854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.251357 (E_RNA) where: Base-Base interactions energy: -132.223 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.487 local terms energy: -88.540479 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -433.695775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.695775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.834153 (E_RNA) where: Base-Base interactions energy: -292.784 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.160 local terms energy: -140.890446 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -39.991 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -390.393476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.780408 (E_RNA) where: Base-Base interactions energy: -251.688 where: short stacking energy: -108.809 Base-Backbone interact. energy: -0.492 local terms energy: -138.600969 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -33.040 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -397.979378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.979378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.020697 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -108.066 Base-Backbone interact. energy: -1.990 local terms energy: -135.102646 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -28.448 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -379.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.741551 (E_RNA) where: Base-Base interactions energy: -254.218 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.730 local terms energy: -124.793562 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -385.458399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.530247 (E_RNA) where: Base-Base interactions energy: -253.802 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.937 local terms energy: -130.791812 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -357.567688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.791559 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.242 local terms energy: -115.059468 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -27.648 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -351.229468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.229468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578745 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -105.400 Base-Backbone interact. energy: 1.705 local terms energy: -109.431477 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -287.995589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.995589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.006558 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.292 local terms energy: -106.970058 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -16.000 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -232.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.811794 (E_RNA) where: Base-Base interactions energy: -142.032 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.939 local terms energy: -89.840948 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -14.055 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -206.526517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.170000 (E_RNA) where: Base-Base interactions energy: -116.277 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.172 local terms energy: -90.720684 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -438.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002769 (E_RNA) where: Base-Base interactions energy: -296.246 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.249 local terms energy: -142.508103 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.655 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: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -397.879486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.879486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.996948 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.052 local terms energy: -130.104653 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -34.891 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -382.352804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.352804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.637526 (E_RNA) where: Base-Base interactions energy: -250.710 where: short stacking energy: -102.845 Base-Backbone interact. energy: -1.828 local terms energy: -130.099748 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -389.851393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915768 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -106.510 Base-Backbone interact. energy: -1.475 local terms energy: -126.143412 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -367.256199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.262864 (E_RNA) where: Base-Base interactions energy: -252.489 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.091 local terms energy: -114.683082 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -360.949219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.949219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.987009 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.363 local terms energy: -121.315716 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -300.170130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.170130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.193308 (E_RNA) where: Base-Base interactions energy: -195.134 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.388 local terms energy: -104.671272 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -21.779 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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -293.152273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.152273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.176538 (E_RNA) where: Base-Base interactions energy: -191.006 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.963 local terms energy: -101.207713 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -11.977 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -243.655411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.119633 (E_RNA) where: Base-Base interactions energy: -138.491 where: short stacking energy: -59.409 Base-Backbone interact. energy: 0.385 local terms energy: -106.013537 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -16.460 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -224.657959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.657959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.780425 (E_RNA) where: Base-Base interactions energy: -143.310 where: short stacking energy: -57.280 Base-Backbone interact. energy: 0.923 local terms energy: -82.393330 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -441.450220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.450220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.450220 (E_RNA) where: Base-Base interactions energy: -295.565 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.750 local terms energy: -145.135604 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -412.107272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.107272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.258006 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.098 local terms energy: -136.850791 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -376.830618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.830618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890964 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.944 local terms energy: -121.927584 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -370.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.678023 (E_RNA) where: Base-Base interactions energy: -248.850 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.689 local terms energy: -121.138490 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -371.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.606417 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -107.107 Base-Backbone interact. energy: -1.110 local terms energy: -124.846516 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -367.854583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.855108 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.059 local terms energy: -127.036458 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.330 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: 301 Temperature: 1.200000 Total energy: -279.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.314957 (E_RNA) where: Base-Base interactions energy: -176.311 where: short stacking energy: -68.297 Base-Backbone interact. energy: -2.032 local terms energy: -100.971816 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -295.630083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.630083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.684737 (E_RNA) where: Base-Base interactions energy: -206.322 where: short stacking energy: -82.577 Base-Backbone interact. energy: 0.361 local terms energy: -89.724267 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -23.230 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -265.849573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.849573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.152404 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -72.541 Base-Backbone interact. energy: 1.055 local terms energy: -98.937401 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -16.645 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -243.287313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.287313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.304414 (E_RNA) where: Base-Base interactions energy: -154.949 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.449 local terms energy: -87.906453 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -10.298 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -429.105392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.105392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.154817 (E_RNA) where: Base-Base interactions energy: -288.433 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.062 local terms energy: -140.659789 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.857 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -406.987660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.987660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.037152 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -123.766 Base-Backbone interact. energy: -1.017 local terms energy: -127.145332 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -378.280736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280736 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.510 local terms energy: -117.608574 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -362.874556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.874556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.337934 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.190 local terms energy: -132.249716 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -398.918313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.918313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.248303 (E_RNA) where: Base-Base interactions energy: -274.025 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.125 local terms energy: -125.098716 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -355.341295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568185 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -103.447 Base-Backbone interact. energy: 0.029 local terms energy: -117.722547 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -307.519361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911341 (E_RNA) where: Base-Base interactions energy: -202.336 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.761 local terms energy: -104.814229 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -274.514191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.514191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.523149 (E_RNA) where: Base-Base interactions energy: -166.908 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.523 local terms energy: -107.091854 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -16.890 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -270.695111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.695111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.904780 (E_RNA) where: Base-Base interactions energy: -169.250 where: short stacking energy: -65.294 Base-Backbone interact. energy: 0.608 local terms energy: -102.262243 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -11.740 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -239.861789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.861789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.874510 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -66.098 Base-Backbone interact. energy: -0.558 local terms energy: -68.462792 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -13.022 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -433.176029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.176029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.209152 (E_RNA) where: Base-Base interactions energy: -287.555 where: short stacking energy: -129.367 Base-Backbone interact. energy: -0.253 local terms energy: -145.400843 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -39.628 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -389.808655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.808655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.934975 (E_RNA) where: Base-Base interactions energy: -249.346 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.014 local terms energy: -140.574347 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -31.800 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -386.922408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922408 (E_RNA) where: Base-Base interactions energy: -268.373 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.092 local terms energy: -118.457334 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: -0.000 (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: 303 Temperature: 1.050000 Total energy: -395.554765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.110094 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.880 local terms energy: -127.087297 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -370.336462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.470757 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -108.542 Base-Backbone interact. energy: 0.272 local terms energy: -121.751704 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -27.938 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: 303 Temperature: 1.150000 Total energy: -389.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.211034 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -119.907 Base-Backbone interact. energy: -1.140 local terms energy: -128.688735 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -34.863 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -306.818749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.864517 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.081 local terms energy: -113.710010 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -23.735 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -301.756765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.756765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.786259 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -82.242 Base-Backbone interact. energy: 0.478 local terms energy: -107.796025 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -19.462 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -266.698619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.698619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.093546 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -76.357 Base-Backbone interact. energy: 1.303 local terms energy: -86.279257 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -11.864 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -218.223327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.223327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.394617 (E_RNA) where: Base-Base interactions energy: -132.107 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.394 local terms energy: -85.892972 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -439.009014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.009014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.167873 (E_RNA) where: Base-Base interactions energy: -295.867 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.041 local terms energy: -143.259574 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -39.170 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -405.758941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.758941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.904183 (E_RNA) where: Base-Base interactions energy: -268.563 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.218 local terms energy: -137.122694 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -32.406 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -390.827572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.827572 (E_RNA) where: Base-Base interactions energy: -263.202 where: short stacking energy: -96.126 Base-Backbone interact. energy: -1.219 local terms energy: -126.407143 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -403.733691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.733691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.756664 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.853 local terms energy: -139.179476 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.803 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -389.957208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.026946 (E_RNA) where: Base-Base interactions energy: -261.330 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.107 local terms energy: -128.589753 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -368.484684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.494674 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.391 local terms energy: -124.070153 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -29.528 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -317.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.559368 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.646 local terms energy: -110.266384 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -21.440 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: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -266.284618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.284618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.533712 (E_RNA) where: Base-Base interactions energy: -169.376 where: short stacking energy: -73.059 Base-Backbone interact. energy: -2.235 local terms energy: -94.922344 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -10.642 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -286.258800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.258800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.271676 (E_RNA) where: Base-Base interactions energy: -182.764 where: short stacking energy: -73.258 Base-Backbone interact. energy: 1.341 local terms energy: -104.848291 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -23.466 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -220.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709652 (E_RNA) where: Base-Base interactions energy: -139.575 where: short stacking energy: -49.308 Base-Backbone interact. energy: 2.188 local terms energy: -83.322438 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -426.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.235112 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.814 local terms energy: -131.538530 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -421.138229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216661 (E_RNA) where: Base-Base interactions energy: -287.046 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.012 local terms energy: -134.158110 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -39.829 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: 305 Temperature: 1.000000 Total energy: -400.115645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.115645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.248327 (E_RNA) where: Base-Base interactions energy: -272.093 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.582 local terms energy: -127.573534 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -30.521 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -389.346468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.346468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.351901 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.403 local terms energy: -132.872099 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -376.593958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625571 (E_RNA) where: Base-Base interactions energy: -249.830 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.198 local terms energy: -126.597058 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -32.830 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: 305 Temperature: 1.150000 Total energy: -356.012297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.420511 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -92.704 Base-Backbone interact. energy: -1.276 local terms energy: -127.537181 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -337.909655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.114926 (E_RNA) where: Base-Base interactions energy: -222.052 where: short stacking energy: -82.285 Base-Backbone interact. energy: 0.313 local terms energy: -116.376041 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -23.544 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -266.626523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.626523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.690807 (E_RNA) where: Base-Base interactions energy: -169.397 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.137 local terms energy: -97.156831 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -12.593 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -292.702662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.702662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743926 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.151 local terms energy: -93.983302 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -19.015 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -199.546473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.546473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.559167 (E_RNA) where: Base-Base interactions energy: -111.020 where: short stacking energy: -48.191 Base-Backbone interact. energy: 0.047 local terms energy: -88.586113 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -3.444 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -437.607047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.607047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.894655 (E_RNA) where: Base-Base interactions energy: -284.880 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.699 local terms energy: -152.315503 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -417.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.032208 (E_RNA) where: Base-Base interactions energy: -292.295 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.561 local terms energy: -125.175692 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.600 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -390.529277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.529277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529277 (E_RNA) where: Base-Base interactions energy: -250.739 where: short stacking energy: -115.661 Base-Backbone interact. energy: -2.105 local terms energy: -137.686042 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: -0.000 (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: 306 Temperature: 1.050000 Total energy: -406.852300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.852300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.947552 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.061 local terms energy: -135.969799 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -367.425064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.425064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.464500 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.005 local terms energy: -123.191249 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -363.315754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.315754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.327880 (E_RNA) where: Base-Base interactions energy: -249.870 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.011 local terms energy: -113.446921 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -30.049 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -284.149609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.149609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.232356 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -66.554 Base-Backbone interact. energy: 0.216 local terms energy: -116.844723 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -20.203 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -300.876357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.876357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978858 (E_RNA) where: Base-Base interactions energy: -196.786 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.277 local terms energy: -103.915429 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -16.597 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: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -280.989141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.989141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.097548 (E_RNA) where: Base-Base interactions energy: -190.911 where: short stacking energy: -81.905 Base-Backbone interact. energy: -1.332 local terms energy: -88.854377 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -16.384 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -212.860292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.860292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.920595 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.244 local terms energy: -81.705705 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 0.087 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -429.877334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.877334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.943504 (E_RNA) where: Base-Base interactions energy: -290.403 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.132 local terms energy: -139.408276 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -34.017 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -415.595451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.595451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.755239 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.128 local terms energy: -141.309106 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -412.025133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.125997 (E_RNA) where: Base-Base interactions energy: -284.534 where: short stacking energy: -121.207 Base-Backbone interact. energy: 0.861 local terms energy: -128.453509 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -34.090 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -405.486379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.486379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.583128 (E_RNA) where: Base-Base interactions energy: -276.022 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.141 local terms energy: -129.420412 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -381.982170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.982170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053104 (E_RNA) where: Base-Base interactions energy: -265.197 where: short stacking energy: -108.458 Base-Backbone interact. energy: 3.570 local terms energy: -120.425913 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -360.711717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.711717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.727421 (E_RNA) where: Base-Base interactions energy: -237.456 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.433 local terms energy: -122.839090 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -290.962303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.962303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.008459 (E_RNA) where: Base-Base interactions energy: -184.462 where: short stacking energy: -77.075 Base-Backbone interact. energy: -1.052 local terms energy: -105.494147 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -13.314 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -316.816080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.816080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.000919 (E_RNA) where: Base-Base interactions energy: -199.253 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.349 local terms energy: -117.399277 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -26.935 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -295.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.925232 (E_RNA) where: Base-Base interactions energy: -191.362 where: short stacking energy: -84.955 Base-Backbone interact. energy: -0.756 local terms energy: -103.807909 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -203.941189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.941189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.185494 (E_RNA) where: Base-Base interactions energy: -122.985 where: short stacking energy: -34.968 Base-Backbone interact. energy: 0.445 local terms energy: -81.645178 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: 4.489 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -400.093193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.093193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.319964 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -124.321 Base-Backbone interact. energy: 0.284 local terms energy: -130.163511 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -35.593 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -426.135816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.135816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.391311 (E_RNA) where: Base-Base interactions energy: -285.451 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.373 local terms energy: -140.567411 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -424.610989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.610989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.700270 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.836 local terms energy: -140.395585 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -394.606037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.606037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.812417 (E_RNA) where: Base-Base interactions energy: -273.454 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.317 local terms energy: -121.041536 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -26.869 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -364.717732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.717732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.717732 (E_RNA) where: Base-Base interactions energy: -254.123 where: short stacking energy: -98.485 Base-Backbone interact. energy: 3.713 local terms energy: -114.307921 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.150000 Total energy: -364.986193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.986193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.097301 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -102.390 Base-Backbone interact. energy: -1.201 local terms energy: -127.365729 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -274.870130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.870130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.998931 (E_RNA) where: Base-Base interactions energy: -175.066 where: short stacking energy: -79.284 Base-Backbone interact. energy: -1.879 local terms energy: -98.054154 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -14.207 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -320.869348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.869348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878385 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.064 local terms energy: -127.540312 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -25.332 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -229.964811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.964811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.974411 (E_RNA) where: Base-Base interactions energy: -133.094 where: short stacking energy: -65.402 Base-Backbone interact. energy: -0.871 local terms energy: -97.009912 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -207.648386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.648386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498404 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -68.735 Base-Backbone interact. energy: 3.812 local terms energy: -83.457956 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -398.911541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.911541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.947502 (E_RNA) where: Base-Base interactions energy: -261.217 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.115 local terms energy: -137.616033 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -31.339 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -429.484246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.484246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.489648 (E_RNA) where: Base-Base interactions energy: -278.215 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.084 local terms energy: -151.190960 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.709 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: 309 Temperature: 1.000000 Total energy: -431.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.731220 (E_RNA) where: Base-Base interactions energy: -282.224 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.014 local terms energy: -149.492919 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -417.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.481304 (E_RNA) where: Base-Base interactions energy: -287.926 where: short stacking energy: -123.075 Base-Backbone interact. energy: -1.233 local terms energy: -128.321812 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -34.892 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -361.694388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.694388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.760604 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -95.646 Base-Backbone interact. energy: 0.738 local terms energy: -118.368015 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -356.849477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.849477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.323974 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.400 local terms energy: -120.551600 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -35.121 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -279.493317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.690707 (E_RNA) where: Base-Base interactions energy: -176.632 where: short stacking energy: -82.627 Base-Backbone interact. energy: 0.136 local terms energy: -103.194552 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -309.323673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.323673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.629269 (E_RNA) where: Base-Base interactions energy: -206.320 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.213 local terms energy: -103.095921 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -21.253 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -215.952892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.952892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824362 (E_RNA) where: Base-Base interactions energy: -128.063 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.647 local terms energy: -88.114461 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -202.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762452 (E_RNA) where: Base-Base interactions energy: -128.580 where: short stacking energy: -52.682 Base-Backbone interact. energy: 0.305 local terms energy: -74.487900 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -2.484 tors. eta vs tors. theta energy: -4.442 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -423.876551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.876551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.266376 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -118.718 Base-Backbone interact. energy: 0.717 local terms energy: -128.265601 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -31.187 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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -385.981684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.981684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.197919 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -100.050 Base-Backbone interact. energy: -0.468 local terms energy: -133.988073 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -417.664048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.664048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.871341 (E_RNA) where: Base-Base interactions energy: -274.812 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.254 local terms energy: -142.804947 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.650 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: 310 Temperature: 1.050000 Total energy: -422.937099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.218769 (E_RNA) where: Base-Base interactions energy: -277.718 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.524 local terms energy: -144.976610 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -364.722910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.722910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.795216 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -99.069 Base-Backbone interact. energy: -1.535 local terms energy: -116.846918 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -29.327 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -340.244353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.360239 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.417 local terms energy: -104.344021 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -314.302520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.302520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.393256 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.454 local terms energy: -103.809461 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -22.487 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -290.561518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.561518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.744825 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -86.952 Base-Backbone interact. energy: 1.356 local terms energy: -95.310374 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -15.715 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -208.784170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.124024 (E_RNA) where: Base-Base interactions energy: -124.900 where: short stacking energy: -54.672 Base-Backbone interact. energy: -1.170 local terms energy: -83.054607 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -6.858 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -204.744919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.744919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.810303 (E_RNA) where: Base-Base interactions energy: -111.981 where: short stacking energy: -54.769 Base-Backbone interact. energy: 0.486 local terms energy: -95.315870 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -429.253520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.305671 (E_RNA) where: Base-Base interactions energy: -290.539 where: short stacking energy: -125.476 Base-Backbone interact. energy: 1.024 local terms energy: -139.790435 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -31.901 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: 311 Temperature: 0.950000 Total energy: -427.500876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.500876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.661469 (E_RNA) where: Base-Base interactions energy: -283.626 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.015 local terms energy: -144.019910 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -395.618844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.733786 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.564 local terms energy: -128.858572 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -408.339259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.339259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374829 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.627 local terms energy: -132.005311 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -40.460 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: 311 Temperature: 1.100000 Total energy: -373.168760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.205292 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.175 local terms energy: -119.852810 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -28.854 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -342.020081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122293 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.127 local terms energy: -114.892463 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -285.876381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.876381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.075249 (E_RNA) where: Base-Base interactions energy: -177.477 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.224 local terms energy: -108.373352 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -19.337 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -330.830845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.830845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.936675 (E_RNA) where: Base-Base interactions energy: -215.387 where: short stacking energy: -100.525 Base-Backbone interact. energy: 0.308 local terms energy: -115.857114 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -22.365 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -243.422513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.422513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.937258 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -68.122 Base-Backbone interact. energy: -0.142 local terms energy: -91.163652 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -186.998868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.998868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813019 (E_RNA) where: Base-Base interactions energy: -114.038 where: short stacking energy: -51.964 Base-Backbone interact. energy: -0.235 local terms energy: -79.539194 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -428.647567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.661322 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.571 local terms energy: -133.254783 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.845 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -410.426104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.426104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.446758 (E_RNA) where: Base-Base interactions energy: -269.395 where: short stacking energy: -123.945 Base-Backbone interact. energy: -0.287 local terms energy: -140.765362 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -398.063169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.063169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.273212 (E_RNA) where: Base-Base interactions energy: -265.084 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.055 local terms energy: -133.134135 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -378.671913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.742358 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.822 local terms energy: -112.304347 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -358.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.682355 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.379 local terms energy: -120.567896 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -27.544 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -354.671050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.671050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755389 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -106.866 Base-Backbone interact. energy: 1.244 local terms energy: -119.466373 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -345.935767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.935767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.950749 (E_RNA) where: Base-Base interactions energy: -223.323 where: short stacking energy: -94.613 Base-Backbone interact. energy: 2.399 local terms energy: -125.025937 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -29.381 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -282.271561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.271561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.669268 (E_RNA) where: Base-Base interactions energy: -179.466 where: short stacking energy: -82.282 Base-Backbone interact. energy: 0.099 local terms energy: -103.301738 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -17.226 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -259.131523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.131523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.388587 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.956 local terms energy: -101.781882 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -201.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.089425 (E_RNA) where: Base-Base interactions energy: -120.727 where: short stacking energy: -54.777 Base-Backbone interact. energy: -1.191 local terms energy: -80.171427 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -411.640616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.640616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.674234 (E_RNA) where: Base-Base interactions energy: -281.377 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.177 local terms energy: -130.119633 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -398.813457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.813457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.868657 (E_RNA) where: Base-Base interactions energy: -268.306 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.045 local terms energy: -130.518075 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -420.279688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.279688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.457687 (E_RNA) where: Base-Base interactions energy: -282.296 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.008 local terms energy: -138.154322 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -388.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085195 (E_RNA) where: Base-Base interactions energy: -265.428 where: short stacking energy: -119.466 Base-Backbone interact. energy: 1.083 local terms energy: -123.740238 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -32.958 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -389.469163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.469163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.627705 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -104.746 Base-Backbone interact. energy: 0.031 local terms energy: -126.999481 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -31.891 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -366.095447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.095447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.688003 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.625 local terms energy: -124.907544 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -334.988805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.988805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.005738 (E_RNA) where: Base-Base interactions energy: -214.747 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.416 local terms energy: -119.842805 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -292.167731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.167731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.382497 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.778 local terms energy: -103.410557 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -22.068 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -234.771442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.771442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.771442 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -69.170 Base-Backbone interact. energy: 1.254 local terms energy: -89.213703 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -195.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.573819 (E_RNA) where: Base-Base interactions energy: -100.420 where: short stacking energy: -46.248 Base-Backbone interact. energy: -0.308 local terms energy: -94.845783 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -9.216 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -424.781352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.781352 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.150 local terms energy: -141.153421 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -405.840804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.840804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.913757 (E_RNA) where: Base-Base interactions energy: -268.714 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.391 local terms energy: -136.808663 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -30.912 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -422.778944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.778944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.050732 (E_RNA) where: Base-Base interactions energy: -284.910 where: short stacking energy: -122.156 Base-Backbone interact. energy: 1.124 local terms energy: -139.264722 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -43.147 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: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -416.199096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.199096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.199096 (E_RNA) where: Base-Base interactions energy: -281.122 where: short stacking energy: -117.403 Base-Backbone interact. energy: 1.842 local terms energy: -136.919641 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -365.330583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.572711 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.982 local terms energy: -120.835497 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -26.774 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -373.043581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.043581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.056327 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -105.460 Base-Backbone interact. energy: -1.026 local terms energy: -135.344364 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -33.590 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -358.732764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.040910 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -121.447 Base-Backbone interact. energy: 1.495 local terms energy: -112.135386 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -271.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.192629 (E_RNA) where: Base-Base interactions energy: -162.373 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.610 local terms energy: -108.208805 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -19.856 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -223.072544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.072544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.308618 (E_RNA) where: Base-Base interactions energy: -131.655 where: short stacking energy: -55.176 Base-Backbone interact. energy: -0.527 local terms energy: -91.126939 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -6.317 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -214.838292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838292 (E_RNA) where: Base-Base interactions energy: -126.345 where: short stacking energy: -50.805 Base-Backbone interact. energy: 0.211 local terms energy: -88.703926 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -431.968445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.968445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.061629 (E_RNA) where: Base-Base interactions energy: -284.530 where: short stacking energy: -131.329 Base-Backbone interact. energy: 1.213 local terms energy: -148.744561 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -428.187980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.187980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.304342 (E_RNA) where: Base-Base interactions energy: -291.409 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.091 local terms energy: -136.804904 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -399.902829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.914107 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -112.599 Base-Backbone interact. energy: -1.776 local terms energy: -127.972569 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -30.654 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -398.580015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.580015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.607869 (E_RNA) where: Base-Base interactions energy: -271.627 where: short stacking energy: -114.266 Base-Backbone interact. energy: -0.241 local terms energy: -126.740292 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -36.796 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -345.856046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.856046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956033 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.817 local terms energy: -120.785263 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -357.790681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.790681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.008494 (E_RNA) where: Base-Base interactions energy: -243.568 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.431 local terms energy: -114.008825 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -27.085 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -336.388925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.388925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.421436 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -92.250 Base-Backbone interact. energy: -1.425 local terms energy: -100.572678 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -255.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.780415 (E_RNA) where: Base-Base interactions energy: -165.568 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.967 local terms energy: -89.244792 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -12.196 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -228.253808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.253808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837562 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.947 local terms energy: -90.160880 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -12.940 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -182.013863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.013863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596737 (E_RNA) where: Base-Base interactions energy: -92.283 where: short stacking energy: -45.061 Base-Backbone interact. energy: 0.672 local terms energy: -102.985558 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 12.583 (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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -432.297150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.297150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.407582 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.368 local terms energy: -153.135520 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -415.833504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.833504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857545 (E_RNA) where: Base-Base interactions energy: -273.311 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.235 local terms energy: -142.311773 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -41.524 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -420.236601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.236601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.244061 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -124.793 Base-Backbone interact. energy: 0.505 local terms energy: -143.941926 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -407.358897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.358897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.593318 (E_RNA) where: Base-Base interactions energy: -269.942 where: short stacking energy: -107.746 Base-Backbone interact. energy: -1.140 local terms energy: -136.511001 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -33.893 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -369.063328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.063328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.072941 (E_RNA) where: Base-Base interactions energy: -245.761 where: short stacking energy: -104.510 Base-Backbone interact. energy: 1.262 local terms energy: -124.574536 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -368.206035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.238900 (E_RNA) where: Base-Base interactions energy: -238.840 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.065 local terms energy: -129.333495 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -295.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.853507 (E_RNA) where: Base-Base interactions energy: -188.704 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.682 local terms energy: -106.467506 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -17.033 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -342.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.076570 (E_RNA) where: Base-Base interactions energy: -234.708 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.294 local terms energy: -108.074148 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -26.904 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -198.055891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.055891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.067828 (E_RNA) where: Base-Base interactions energy: -118.699 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.145 local terms energy: -79.223912 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -0.893 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -180.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.486306 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.204 local terms energy: -73.496888 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -429.629043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.629043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.662739 (E_RNA) where: Base-Base interactions energy: -277.108 where: short stacking energy: -122.787 Base-Backbone interact. energy: -1.178 local terms energy: -151.376585 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -39.972 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -425.519986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.519986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.677625 (E_RNA) where: Base-Base interactions energy: -289.543 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.073 local terms energy: -136.061809 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -409.406738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.406738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.406738 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -117.710 Base-Backbone interact. energy: -1.416 local terms energy: -142.658841 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -400.905526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.905526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.980858 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -120.848 Base-Backbone interact. energy: 1.910 local terms energy: -133.461550 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -381.801955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.801955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.929541 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -102.987 Base-Backbone interact. energy: 0.057 local terms energy: -122.181487 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -31.618 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -371.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702194 (E_RNA) where: Base-Base interactions energy: -245.917 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.949 local terms energy: -124.836535 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.092 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: 317 Temperature: 1.200000 Total energy: -292.053104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.053104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.143821 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.539 local terms energy: -92.201813 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -15.601 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -322.561680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.921871 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.469 local terms energy: -107.013647 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -25.244 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -227.130082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.130082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257073 (E_RNA) where: Base-Base interactions energy: -132.096 where: short stacking energy: -65.112 Base-Backbone interact. energy: -0.401 local terms energy: -94.760663 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -11.499 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -202.222942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.222942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.717538 (E_RNA) where: Base-Base interactions energy: -102.146 where: short stacking energy: -58.179 Base-Backbone interact. energy: 0.854 local terms energy: -101.424976 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -430.279643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.279643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.285949 (E_RNA) where: Base-Base interactions energy: -289.846 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.594 local terms energy: -139.846499 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -433.050502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.050502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.087522 (E_RNA) where: Base-Base interactions energy: -297.408 where: short stacking energy: -130.639 Base-Backbone interact. energy: 1.690 local terms energy: -137.369739 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -41.146 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -405.655348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.655348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.817000 (E_RNA) where: Base-Base interactions energy: -283.859 where: short stacking energy: -117.381 Base-Backbone interact. energy: -1.266 local terms energy: -120.692442 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -411.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.295476 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.830 local terms energy: -134.136841 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -34.043 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: 318 Temperature: 1.100000 Total energy: -373.612102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.612102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171275 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.491 local terms energy: -115.670156 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -358.759180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.759180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.773547 (E_RNA) where: Base-Base interactions energy: -241.888 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.259 local terms energy: -116.625877 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -25.543 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -320.525078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.525078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.626637 (E_RNA) where: Base-Base interactions energy: -214.439 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.342 local terms energy: -105.845156 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -16.976 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: 318 Temperature: 1.250000 Total energy: -274.302299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.611571 (E_RNA) where: Base-Base interactions energy: -160.627 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.179 local terms energy: -113.805842 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -16.065 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -221.774070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.774070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.600998 (E_RNA) where: Base-Base interactions energy: -132.726 where: short stacking energy: -58.480 Base-Backbone interact. energy: 0.199 local terms energy: -90.073583 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -217.416699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.492360 (E_RNA) where: Base-Base interactions energy: -129.004 where: short stacking energy: -44.877 Base-Backbone interact. energy: -1.343 local terms energy: -87.144973 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -6.752 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -426.362355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.362355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.396863 (E_RNA) where: Base-Base interactions energy: -285.447 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.246 local terms energy: -140.703747 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -40.620 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: 319 Temperature: 0.950000 Total energy: -417.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.363891 (E_RNA) where: Base-Base interactions energy: -280.832 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.520 local terms energy: -136.012395 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -407.160152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.420521 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.335 local terms energy: -139.551045 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.900 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -357.061730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.061730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.123038 (E_RNA) where: Base-Base interactions energy: -233.741 where: short stacking energy: -105.721 Base-Backbone interact. energy: 0.314 local terms energy: -123.695903 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -367.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.806719 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -99.228 Base-Backbone interact. energy: 0.658 local terms energy: -118.151617 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -329.144552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.144552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.229676 (E_RNA) where: Base-Base interactions energy: -219.419 where: short stacking energy: -89.622 Base-Backbone interact. energy: -0.440 local terms energy: -109.370936 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -22.281 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -348.142169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.142169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.142169 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -98.907 Base-Backbone interact. energy: -0.857 local terms energy: -115.887558 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -283.713537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856804 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.320 local terms energy: -97.786333 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -18.885 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -192.329596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.329596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.355876 (E_RNA) where: Base-Base interactions energy: -115.473 where: short stacking energy: -42.181 Base-Backbone interact. energy: 1.004 local terms energy: -77.887280 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -4.815 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -205.468269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.468269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.754024 (E_RNA) where: Base-Base interactions energy: -125.981 where: short stacking energy: -53.897 Base-Backbone interact. energy: 0.605 local terms energy: -80.378604 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: 1.198 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -430.007159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.007159 (E_RNA) where: Base-Base interactions energy: -281.691 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.438 local terms energy: -147.877830 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: -0.000 (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: 320 Temperature: 0.950000 Total energy: -406.170082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.170082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.212443 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.180 local terms energy: -121.041232 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -380.721575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.721575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.735615 (E_RNA) where: Base-Base interactions energy: -259.391 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.162 local terms energy: -121.182538 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -399.658348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.658348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696707 (E_RNA) where: Base-Base interactions energy: -269.638 where: short stacking energy: -114.327 Base-Backbone interact. energy: 0.456 local terms energy: -130.515319 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -386.780752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791665 (E_RNA) where: Base-Base interactions energy: -267.032 where: short stacking energy: -116.436 Base-Backbone interact. energy: -1.011 local terms energy: -118.748056 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -31.177 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -332.311574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.311574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.427955 (E_RNA) where: Base-Base interactions energy: -220.399 where: short stacking energy: -101.820 Base-Backbone interact. energy: 0.335 local terms energy: -112.363661 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -294.761676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.136297 (E_RNA) where: Base-Base interactions energy: -193.001 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.142 local terms energy: -101.993465 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -281.593936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517082 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -84.377 Base-Backbone interact. energy: 1.076 local terms energy: -124.243119 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -286.659654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.659654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.780307 (E_RNA) where: Base-Base interactions energy: -175.646 where: short stacking energy: -78.423 Base-Backbone interact. energy: 0.381 local terms energy: -111.515932 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -15.570 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -231.406096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.406096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.406096 (E_RNA) where: Base-Base interactions energy: -130.010 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.669 local terms energy: -100.726946 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -432.775225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.775225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.992697 (E_RNA) where: Base-Base interactions energy: -291.072 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.518 local terms energy: -141.402808 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -416.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.894785 (E_RNA) where: Base-Base interactions energy: -275.165 where: short stacking energy: -127.114 Base-Backbone interact. energy: 0.774 local terms energy: -142.503184 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -409.153908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.153908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.255041 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.074 local terms energy: -125.784041 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -379.749707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.749707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.829700 (E_RNA) where: Base-Base interactions energy: -249.007 where: short stacking energy: -111.483 Base-Backbone interact. energy: -1.193 local terms energy: -129.630170 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -394.395122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.457346 (E_RNA) where: Base-Base interactions energy: -274.078 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.102 local terms energy: -120.276933 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -33.263 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -348.488510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.781879 (E_RNA) where: Base-Base interactions energy: -225.939 where: short stacking energy: -91.782 Base-Backbone interact. energy: 1.520 local terms energy: -124.362598 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -300.083309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.083309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.157949 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.037 local terms energy: -99.042270 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -24.484 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -270.000211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.000211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.214033 (E_RNA) where: Base-Base interactions energy: -165.571 where: short stacking energy: -73.213 Base-Backbone interact. energy: -0.375 local terms energy: -104.268596 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -13.994 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -260.666333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.666333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.654500 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.952 local terms energy: -112.628533 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -232.558165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.558165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.651408 (E_RNA) where: Base-Base interactions energy: -142.291 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.171 local terms energy: -90.189025 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -5.318 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -426.143307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.143307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.295382 (E_RNA) where: Base-Base interactions energy: -281.514 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.987 local terms energy: -143.794147 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -413.302650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.316214 (E_RNA) where: Base-Base interactions energy: -284.101 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.461 local terms energy: -128.754207 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -411.161183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.161183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.306594 (E_RNA) where: Base-Base interactions energy: -276.259 where: short stacking energy: -121.129 Base-Backbone interact. energy: -1.006 local terms energy: -134.042064 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -398.849324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.879016 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -119.697 Base-Backbone interact. energy: -1.217 local terms energy: -128.621648 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -36.059 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -374.300869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.638958 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.096 local terms energy: -121.251616 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -31.857 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -369.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696907 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.672 local terms energy: -128.621608 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -28.734 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -310.931457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.931457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.069154 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.935 local terms energy: -104.895401 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -22.240 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -263.300689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.300689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.610759 (E_RNA) where: Base-Base interactions energy: -165.969 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.569 local terms energy: -97.073647 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -18.593 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -225.665060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.665060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.332113 (E_RNA) where: Base-Base interactions energy: -132.444 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.108 local terms energy: -93.779630 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -241.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.961805 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -63.150 Base-Backbone interact. energy: 1.211 local terms energy: -103.867169 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -426.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.261238 (E_RNA) where: Base-Base interactions energy: -286.658 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.215 local terms energy: -139.387953 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -420.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.835900 (E_RNA) where: Base-Base interactions energy: -289.003 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.771 local terms energy: -131.061533 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -30.056 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -413.817997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.817997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.817997 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.859 local terms energy: -140.201285 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.050000 Total energy: -397.287200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.287200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.443436 (E_RNA) where: Base-Base interactions energy: -269.779 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.157 local terms energy: -127.507279 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -363.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.878671 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.665 local terms energy: -128.953500 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -356.135823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.135823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.269129 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.751 local terms energy: -102.438450 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -23.059 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -332.189502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.189502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365907 (E_RNA) where: Base-Base interactions energy: -225.904 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.215 local terms energy: -106.246584 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -228.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.790623 (E_RNA) where: Base-Base interactions energy: -134.342 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.453 local terms energy: -93.995206 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -4.715 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -230.817889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.050534 (E_RNA) where: Base-Base interactions energy: -140.867 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.030 local terms energy: -90.153762 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -9.394 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -231.358608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.643708 (E_RNA) where: Base-Base interactions energy: -133.520 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.309 local terms energy: -99.814680 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 2.285 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -427.722104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.722104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.730781 (E_RNA) where: Base-Base interactions energy: -299.528 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.076 local terms energy: -128.126755 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -412.546827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.546827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.567582 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.739 local terms energy: -134.843880 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -412.060164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.060164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.097027 (E_RNA) where: Base-Base interactions energy: -274.723 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.100 local terms energy: -137.274834 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -409.733976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.733976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.775059 (E_RNA) where: Base-Base interactions energy: -272.335 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.230 local terms energy: -137.210211 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -33.708 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: 324 Temperature: 1.100000 Total energy: -370.736469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.736469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.778691 (E_RNA) where: Base-Base interactions energy: -244.582 where: short stacking energy: -88.027 Base-Backbone interact. energy: -1.759 local terms energy: -124.438423 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -347.715198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791076 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.031 local terms energy: -109.844098 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -248.001272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.001272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.026705 (E_RNA) where: Base-Base interactions energy: -150.198 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.441 local terms energy: -97.387808 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -287.785155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.785155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544610 (E_RNA) where: Base-Base interactions energy: -195.575 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.146 local terms energy: -92.823353 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -228.581801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.912717 (E_RNA) where: Base-Base interactions energy: -131.361 where: short stacking energy: -59.224 Base-Backbone interact. energy: -1.622 local terms energy: -95.930047 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -12.204 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -207.348703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.348703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.499670 (E_RNA) where: Base-Base interactions energy: -128.626 where: short stacking energy: -54.542 Base-Backbone interact. energy: -1.206 local terms energy: -77.668062 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -432.777809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.777809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.788693 (E_RNA) where: Base-Base interactions energy: -281.267 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.701 local terms energy: -150.820855 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -416.702437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.702437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.719854 (E_RNA) where: Base-Base interactions energy: -286.582 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.130 local terms energy: -130.008306 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -34.316 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -409.475146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.475146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.664776 (E_RNA) where: Base-Base interactions energy: -273.368 where: short stacking energy: -115.690 Base-Backbone interact. energy: -0.162 local terms energy: -136.134168 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -36.553 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -374.232695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.232695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.303090 (E_RNA) where: Base-Base interactions energy: -264.203 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.704 local terms energy: -109.395903 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -23.852 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: 325 Temperature: 1.100000 Total energy: -390.820620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.820620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.877575 (E_RNA) where: Base-Base interactions energy: -267.196 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.066 local terms energy: -123.615038 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -36.028 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -369.964952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.964952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.976066 (E_RNA) where: Base-Base interactions energy: -243.603 where: short stacking energy: -103.813 Base-Backbone interact. energy: 1.086 local terms energy: -127.458322 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -285.329753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.329753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.670691 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.437 local terms energy: -89.308590 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -266.541780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.541780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.643655 (E_RNA) where: Base-Base interactions energy: -171.130 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.230 local terms energy: -95.284087 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -20.387 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -294.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.533121 (E_RNA) where: Base-Base interactions energy: -191.287 where: short stacking energy: -79.284 Base-Backbone interact. energy: 0.277 local terms energy: -104.523261 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -226.794091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.794091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025361 (E_RNA) where: Base-Base interactions energy: -126.900 where: short stacking energy: -57.022 Base-Backbone interact. energy: 0.326 local terms energy: -100.451314 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -15.590 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -436.079144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.079144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.079144 (E_RNA) where: Base-Base interactions energy: -286.857 where: short stacking energy: -136.536 Base-Backbone interact. energy: -1.340 local terms energy: -147.882916 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -411.151346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.151346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.196590 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.620 local terms energy: -146.335076 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -38.147 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: 326 Temperature: 1.000000 Total energy: -399.450315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.450315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675958 (E_RNA) where: Base-Base interactions energy: -268.573 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.248 local terms energy: -130.855358 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.253 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -406.026256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.026256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.160814 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.468 local terms energy: -145.257765 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -377.207539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.207539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.286928 (E_RNA) where: Base-Base interactions energy: -240.144 where: short stacking energy: -95.962 Base-Backbone interact. energy: -2.298 local terms energy: -134.845182 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -30.567 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: 326 Temperature: 1.150000 Total energy: -381.769726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.818058 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.522 local terms energy: -132.181569 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -258.686565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.686565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.282484 (E_RNA) where: Base-Base interactions energy: -150.085 where: short stacking energy: -57.178 Base-Backbone interact. energy: -2.526 local terms energy: -106.671763 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -15.513 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: 326 Temperature: 1.250000 Total energy: -270.654347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.654347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.059258 (E_RNA) where: Base-Base interactions energy: -172.934 where: short stacking energy: -59.139 Base-Backbone interact. energy: 0.390 local terms energy: -98.515047 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -7.293 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -272.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.848427 (E_RNA) where: Base-Base interactions energy: -172.935 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.508 local terms energy: -99.405419 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -16.419 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -205.155782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.155782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.180796 (E_RNA) where: Base-Base interactions energy: -129.969 where: short stacking energy: -55.078 Base-Backbone interact. energy: -1.311 local terms energy: -73.900596 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -1.631 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -436.672860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.672860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.692271 (E_RNA) where: Base-Base interactions energy: -287.960 where: short stacking energy: -132.006 Base-Backbone interact. energy: -0.020 local terms energy: -148.712679 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.503 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -403.519505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.519505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.831564 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.074 local terms energy: -139.913792 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -396.028533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.028533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.183877 (E_RNA) where: Base-Base interactions energy: -267.593 where: short stacking energy: -108.330 Base-Backbone interact. energy: 1.195 local terms energy: -129.785874 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -31.246 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -391.658597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658597 (E_RNA) where: Base-Base interactions energy: -262.682 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.018 local terms energy: -128.958456 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -367.569091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.569091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.613608 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.783 local terms energy: -120.086565 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -345.197588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.197588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.369311 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -102.054 Base-Backbone interact. energy: 0.898 local terms energy: -109.501169 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -26.384 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -301.165109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.165109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.200053 (E_RNA) where: Base-Base interactions energy: -190.978 where: short stacking energy: -78.481 Base-Backbone interact. energy: 0.606 local terms energy: -110.827970 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -247.008409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.008409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.082657 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -72.593 Base-Backbone interact. energy: 1.236 local terms energy: -91.194131 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -10.284 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -222.517202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.517202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.332447 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.631 local terms energy: -107.020235 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -13.121 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -203.397667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.397667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.384864 (E_RNA) where: Base-Base interactions energy: -121.393 where: short stacking energy: -58.560 Base-Backbone interact. energy: 0.068 local terms energy: -83.059638 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -425.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.287806 (E_RNA) where: Base-Base interactions energy: -290.646 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.019 local terms energy: -134.623141 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.555 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -395.554913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.582033 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.036 local terms energy: -134.836498 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -385.056069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.056069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079737 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.800 local terms energy: -128.090716 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -28.890 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -384.047938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047938 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.157 local terms energy: -128.984255 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -373.912841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.187192 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.592 local terms energy: -121.283347 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -363.778043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.778043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.925274 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.334 local terms energy: -116.529591 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -28.766 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -277.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.810441 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.001 local terms energy: -108.596689 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -212.732720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.915459 (E_RNA) where: Base-Base interactions energy: -134.974 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.779 local terms energy: -77.161963 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: 0.436 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: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -244.557871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.611252 (E_RNA) where: Base-Base interactions energy: -154.506 where: short stacking energy: -64.545 Base-Backbone interact. energy: -2.018 local terms energy: -88.086509 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.082 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -248.775635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.775635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.775635 (E_RNA) where: Base-Base interactions energy: -144.205 where: short stacking energy: -62.253 Base-Backbone interact. energy: -0.428 local terms energy: -104.142648 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -429.453425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.453425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.453425 (E_RNA) where: Base-Base interactions energy: -284.775 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.118 local terms energy: -144.560229 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -400.950988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.950988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.972732 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.594 local terms energy: -135.239441 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -404.530455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.530455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.597500 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -129.363 Base-Backbone interact. energy: -1.043 local terms energy: -137.666167 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -383.362231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.362231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.362231 (E_RNA) where: Base-Base interactions energy: -269.180 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.067 local terms energy: -114.115726 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -390.508383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.508383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.736459 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.388 local terms energy: -131.004813 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -376.817781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.817781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880845 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -102.019 Base-Backbone interact. energy: 0.013 local terms energy: -114.547337 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -286.383236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.383236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.861893 (E_RNA) where: Base-Base interactions energy: -179.058 where: short stacking energy: -78.090 Base-Backbone interact. energy: 0.628 local terms energy: -108.431805 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -281.755217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.755217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.877337 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -66.269 Base-Backbone interact. energy: 0.954 local terms energy: -92.716582 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -15.099 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -241.562458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.562458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.719780 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -69.245 Base-Backbone interact. energy: -1.216 local terms energy: -95.681499 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -14.459 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -231.900012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.900012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.960624 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -55.954 Base-Backbone interact. energy: 0.664 local terms energy: -93.818553 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -422.655649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.655649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.663371 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.826 local terms energy: -125.402124 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -26.403 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -421.660229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.660229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881994 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.609 local terms energy: -130.804004 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -32.819 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -395.866694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.866694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.880548 (E_RNA) where: Base-Base interactions energy: -258.772 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.556 local terms energy: -136.552984 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -33.947 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: 330 Temperature: 1.050000 Total energy: -393.854709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891959 (E_RNA) where: Base-Base interactions energy: -276.904 where: short stacking energy: -104.029 Base-Backbone interact. energy: -1.194 local terms energy: -115.794180 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -23.508 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -382.873239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.873239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.927593 (E_RNA) where: Base-Base interactions energy: -256.770 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.192 local terms energy: -125.965478 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -372.463243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.463243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678002 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.161 local terms energy: -125.466426 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -298.619530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.619530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.619530 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -87.358 Base-Backbone interact. energy: -0.685 local terms energy: -102.435502 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.250000 Total energy: -315.984190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.984190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.331422 (E_RNA) where: Base-Base interactions energy: -214.621 where: short stacking energy: -84.682 Base-Backbone interact. energy: 0.621 local terms energy: -102.331031 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.044 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -245.932012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.932012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.945914 (E_RNA) where: Base-Base interactions energy: -159.107 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.713 local terms energy: -86.125431 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -16.013 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -263.616204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.218118 (E_RNA) where: Base-Base interactions energy: -170.793 where: short stacking energy: -66.039 Base-Backbone interact. energy: -1.205 local terms energy: -92.220252 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -410.553756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.553756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.553756 (E_RNA) where: Base-Base interactions energy: -277.960 where: short stacking energy: -119.619 Base-Backbone interact. energy: 0.239 local terms energy: -132.832825 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -419.029997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.029997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.086775 (E_RNA) where: Base-Base interactions energy: -278.745 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.254 local terms energy: -140.087989 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -35.678 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -409.074727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.074727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186989 (E_RNA) where: Base-Base interactions energy: -271.118 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.667 local terms energy: -137.402450 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -35.048 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: 331 Temperature: 1.050000 Total energy: -404.069411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.069411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.111887 (E_RNA) where: Base-Base interactions energy: -280.963 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.275 local terms energy: -122.874105 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -32.202 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -367.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.012928 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.133 local terms energy: -119.480164 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -29.549 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: 331 Temperature: 1.150000 Total energy: -355.709668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.709668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.762449 (E_RNA) where: Base-Base interactions energy: -236.536 where: short stacking energy: -98.014 Base-Backbone interact. energy: -1.219 local terms energy: -118.008361 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -268.582157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.582157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.654543 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.199 local terms energy: -101.387945 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -233.345300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.345300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.595129 (E_RNA) where: Base-Base interactions energy: -143.150 where: short stacking energy: -65.479 Base-Backbone interact. energy: -0.513 local terms energy: -89.931835 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -9.513 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -309.302311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.302311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369292 (E_RNA) where: Base-Base interactions energy: -195.335 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.337 local terms energy: -113.696783 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -27.747 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -239.126284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.126284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.223762 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -57.859 Base-Backbone interact. energy: -1.389 local terms energy: -95.609189 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -12.190 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -423.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.932596 (E_RNA) where: Base-Base interactions energy: -288.139 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.015 local terms energy: -135.778368 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -400.155840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.155840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.210607 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -111.629 Base-Backbone interact. energy: 2.377 local terms energy: -137.556102 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -31.893 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: 332 Temperature: 1.000000 Total energy: -413.294967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.294967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.297686 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.696 local terms energy: -131.989027 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -36.210 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -390.776780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.803364 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.171 local terms energy: -124.402049 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -32.136 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: 332 Temperature: 1.100000 Total energy: -362.019616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.019616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.395880 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.144 local terms energy: -117.048660 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -28.051 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -348.751132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.751132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884325 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -92.273 Base-Backbone interact. energy: -1.265 local terms energy: -99.971830 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -24.270 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -298.588189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.588189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.064366 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -75.961 Base-Backbone interact. energy: -3.179 local terms energy: -88.984281 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -13.073 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: 332 Temperature: 1.250000 Total energy: -261.599149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.599149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.676826 (E_RNA) where: Base-Base interactions energy: -166.012 where: short stacking energy: -61.666 Base-Backbone interact. energy: -0.279 local terms energy: -95.386035 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -13.243 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -303.015780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.015780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.239070 (E_RNA) where: Base-Base interactions energy: -182.076 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.636 local terms energy: -120.527411 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -27.419 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -240.846742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.846742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.068260 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -68.863 Base-Backbone interact. energy: -1.422 local terms energy: -92.764504 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -413.650409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.650409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.814401 (E_RNA) where: Base-Base interactions energy: -273.783 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.740 local terms energy: -139.291620 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -37.894 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: 333 Temperature: 0.950000 Total energy: -431.392609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.392609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.503356 (E_RNA) where: Base-Base interactions energy: -288.447 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.506 local terms energy: -142.550050 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -388.560247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.640882 (E_RNA) where: Base-Base interactions energy: -258.213 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.752 local terms energy: -129.675015 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -402.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.184527 (E_RNA) where: Base-Base interactions energy: -282.275 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.585 local terms energy: -119.324486 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -392.041624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.041624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063059 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.317 local terms energy: -130.382079 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.646 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -359.179873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.179873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247901 (E_RNA) where: Base-Base interactions energy: -242.500 where: short stacking energy: -99.672 Base-Backbone interact. energy: -1.008 local terms energy: -115.740313 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -329.518164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.632615 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -87.486 Base-Backbone interact. energy: 2.341 local terms energy: -118.109026 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -26.683 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: 333 Temperature: 1.250000 Total energy: -292.841053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.841053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.871866 (E_RNA) where: Base-Base interactions energy: -195.613 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.353 local terms energy: -96.905976 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -20.215 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: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -211.639954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.639954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656841 (E_RNA) where: Base-Base interactions energy: -122.790 where: short stacking energy: -55.115 Base-Backbone interact. energy: -1.310 local terms energy: -91.557331 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -210.972412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.972412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.683642 (E_RNA) where: Base-Base interactions energy: -123.867 where: short stacking energy: -54.530 Base-Backbone interact. energy: -0.111 local terms energy: -87.706039 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -435.688560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.688560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.733685 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.454 local terms energy: -145.341348 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -37.215 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -421.285999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.288320 (E_RNA) where: Base-Base interactions energy: -278.191 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.830 local terms energy: -142.266574 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -33.367 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -403.959460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.136020 (E_RNA) where: Base-Base interactions energy: -267.317 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.114 local terms energy: -136.705098 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -379.375123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.375123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.383943 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.435 local terms energy: -128.271991 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.924 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -382.805069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.805069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.085087 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -111.925 Base-Backbone interact. energy: -2.668 local terms energy: -123.891687 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -367.259734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.259734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.837469 (E_RNA) where: Base-Base interactions energy: -240.664 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.084 local terms energy: -127.088811 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -311.491392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.491392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.633364 (E_RNA) where: Base-Base interactions energy: -199.292 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.042 local terms energy: -112.299453 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -23.078 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -267.804162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.804162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926588 (E_RNA) where: Base-Base interactions energy: -181.528 where: short stacking energy: -74.192 Base-Backbone interact. energy: 0.643 local terms energy: -87.041468 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -12.589 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -203.465356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.465356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.611237 (E_RNA) where: Base-Base interactions energy: -117.026 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.878 local terms energy: -85.706716 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -9.601 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -175.409917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.685258 (E_RNA) where: Base-Base interactions energy: -101.700 where: short stacking energy: -38.141 Base-Backbone interact. energy: -0.544 local terms energy: -78.441428 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: 3.483 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -431.942950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.942950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100976 (E_RNA) where: Base-Base interactions energy: -291.465 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.980 local terms energy: -139.656126 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -410.561913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.561913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908373 (E_RNA) where: Base-Base interactions energy: -269.510 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.803 local terms energy: -140.594820 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -417.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.683571 (E_RNA) where: Base-Base interactions energy: -275.470 where: short stacking energy: -119.747 Base-Backbone interact. energy: -1.050 local terms energy: -141.163752 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -36.502 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -372.302542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.302542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.990570 (E_RNA) where: Base-Base interactions energy: -238.463 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.335 local terms energy: -134.193131 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -380.570095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.570095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.725331 (E_RNA) where: Base-Base interactions energy: -252.969 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.114 local terms energy: -127.642098 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -30.996 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -363.089605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.089605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.219656 (E_RNA) where: Base-Base interactions energy: -243.029 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.105 local terms energy: -120.085829 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -23.038 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: 335 Temperature: 1.200000 Total energy: -310.498113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.498113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645470 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -98.287 Base-Backbone interact. energy: -0.168 local terms energy: -107.681402 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -26.423 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -289.136070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.136070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343455 (E_RNA) where: Base-Base interactions energy: -178.934 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.437 local terms energy: -109.972539 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -15.984 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -219.576035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.576035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.750689 (E_RNA) where: Base-Base interactions energy: -130.648 where: short stacking energy: -53.333 Base-Backbone interact. energy: 1.358 local terms energy: -90.460946 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -7.932 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -193.500292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.500292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.935743 (E_RNA) where: Base-Base interactions energy: -102.672 where: short stacking energy: -47.703 Base-Backbone interact. energy: 1.503 local terms energy: -94.767244 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -433.499997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.499997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.732462 (E_RNA) where: Base-Base interactions energy: -284.684 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.858 local terms energy: -148.190798 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -417.442927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.442927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.489499 (E_RNA) where: Base-Base interactions energy: -274.560 where: short stacking energy: -115.917 Base-Backbone interact. energy: -1.448 local terms energy: -141.481214 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -34.374 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -411.957681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.957681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.005556 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.367 local terms energy: -132.523808 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -38.548 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -389.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.359773 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.682 local terms energy: -124.196454 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.001 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -369.410620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.410620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422227 (E_RNA) where: Base-Base interactions energy: -246.464 where: short stacking energy: -106.434 Base-Backbone interact. energy: 1.003 local terms energy: -123.960929 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -377.883209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.092080 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -110.020 Base-Backbone interact. energy: -1.066 local terms energy: -124.633529 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -312.879817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.879817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.898321 (E_RNA) where: Base-Base interactions energy: -198.444 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.637 local terms energy: -113.817635 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -23.056 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -247.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.149414 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -59.128 Base-Backbone interact. energy: -0.423 local terms energy: -96.467061 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -5.374 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: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -221.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.235579 (E_RNA) where: Base-Base interactions energy: -121.806 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.781 local terms energy: -99.648638 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -11.193 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -198.119129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.119129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.728397 (E_RNA) where: Base-Base interactions energy: -115.958 where: short stacking energy: -56.053 Base-Backbone interact. energy: -0.064 local terms energy: -82.706515 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -10.806 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -422.615052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.615052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.725152 (E_RNA) where: Base-Base interactions energy: -287.802 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.339 local terms energy: -134.584200 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.648 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -419.940546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.940546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.972940 (E_RNA) where: Base-Base interactions energy: -274.928 where: short stacking energy: -126.219 Base-Backbone interact. energy: -1.067 local terms energy: -143.977637 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -405.513630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.513630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.662822 (E_RNA) where: Base-Base interactions energy: -270.092 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.612 local terms energy: -134.958565 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -385.349682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.349682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.390385 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -116.109 Base-Backbone interact. energy: -1.238 local terms energy: -131.532848 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -34.060 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -384.889534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074321 (E_RNA) where: Base-Base interactions energy: -256.565 where: short stacking energy: -118.238 Base-Backbone interact. energy: 1.178 local terms energy: -129.687133 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -347.892323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.892323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.977005 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.151 local terms energy: -123.780213 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -360.561983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.602791 (E_RNA) where: Base-Base interactions energy: -239.901 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.443 local terms energy: -120.259697 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -223.500339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.500339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.660519 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.951 local terms energy: -82.175114 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -7.332 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -233.851408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.851408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385763 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -73.323 Base-Backbone interact. energy: 1.044 local terms energy: -81.792938 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -200.534971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.534971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.792174 (E_RNA) where: Base-Base interactions energy: -105.193 where: short stacking energy: -54.574 Base-Backbone interact. energy: 0.440 local terms energy: -99.039664 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -430.043083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.043083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.067343 (E_RNA) where: Base-Base interactions energy: -291.795 where: short stacking energy: -123.662 Base-Backbone interact. energy: -1.954 local terms energy: -136.318574 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -36.895 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -422.607063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.607063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.620111 (E_RNA) where: Base-Base interactions energy: -282.448 where: short stacking energy: -124.691 Base-Backbone interact. energy: -1.023 local terms energy: -139.149090 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -399.085155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.085155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.138624 (E_RNA) where: Base-Base interactions energy: -272.270 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.161 local terms energy: -126.707940 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -29.096 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -378.415673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.415673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466422 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -107.801 Base-Backbone interact. energy: 0.217 local terms energy: -124.546125 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -33.481 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -356.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.475007 (E_RNA) where: Base-Base interactions energy: -222.806 where: short stacking energy: -95.337 Base-Backbone interact. energy: -0.117 local terms energy: -133.552612 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -28.480 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -296.096594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.096594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.165108 (E_RNA) where: Base-Base interactions energy: -191.845 where: short stacking energy: -78.121 Base-Backbone interact. energy: 0.209 local terms energy: -104.529181 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -17.696 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -336.015167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.015167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.114049 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.180 local terms energy: -107.239144 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -276.703004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.703004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.290441 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.774 local terms energy: -89.897401 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -222.590974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.590974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.244898 (E_RNA) where: Base-Base interactions energy: -131.979 where: short stacking energy: -59.083 Base-Backbone interact. energy: -1.386 local terms energy: -90.879907 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -222.835938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.835938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.839563 (E_RNA) where: Base-Base interactions energy: -136.750 where: short stacking energy: -68.832 Base-Backbone interact. energy: 1.233 local terms energy: -87.322408 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -1.703 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -431.618016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.661422 (E_RNA) where: Base-Base interactions energy: -290.341 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.663 local terms energy: -140.658066 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -35.006 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -409.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.880259 (E_RNA) where: Base-Base interactions energy: -277.124 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.480 local terms energy: -132.277036 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -38.201 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -400.942813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164359 (E_RNA) where: Base-Base interactions energy: -266.199 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.603 local terms energy: -134.362523 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -31.522 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -378.000015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.000015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101303 (E_RNA) where: Base-Base interactions energy: -244.721 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.769 local terms energy: -132.610639 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -32.074 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -352.194969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240351 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.368 local terms energy: -121.966353 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -28.114 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -351.587779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.587779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.930547 (E_RNA) where: Base-Base interactions energy: -234.035 where: short stacking energy: -97.325 Base-Backbone interact. energy: -2.338 local terms energy: -115.558186 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -25.430 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: 339 Temperature: 1.200000 Total energy: -284.594338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.795752 (E_RNA) where: Base-Base interactions energy: -165.546 where: short stacking energy: -63.259 Base-Backbone interact. energy: 0.369 local terms energy: -119.618902 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -19.950 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -267.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.224999 (E_RNA) where: Base-Base interactions energy: -175.030 where: short stacking energy: -83.393 Base-Backbone interact. energy: 1.194 local terms energy: -94.388521 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -23.719 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -199.237666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.596847 (E_RNA) where: Base-Base interactions energy: -109.746 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.719 local terms energy: -90.132131 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -224.315766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.750418 (E_RNA) where: Base-Base interactions energy: -143.204 where: short stacking energy: -61.853 Base-Backbone interact. energy: 0.202 local terms energy: -81.748069 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -431.891019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.891019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.081724 (E_RNA) where: Base-Base interactions energy: -296.698 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.968 local terms energy: -134.415821 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -35.772 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -402.597344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.597344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.637802 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -120.254 Base-Backbone interact. energy: 1.525 local terms energy: -137.949104 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.828 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: 340 Temperature: 1.000000 Total energy: -388.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.894714 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.144 local terms energy: -122.552738 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -39.250 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: 340 Temperature: 1.050000 Total energy: -369.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.777581 (E_RNA) where: Base-Base interactions energy: -242.060 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.350 local terms energy: -127.367359 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -368.516201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.516201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.659061 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -107.836 Base-Backbone interact. energy: 0.529 local terms energy: -131.605409 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -31.107 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -356.379939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431891 (E_RNA) where: Base-Base interactions energy: -239.188 where: short stacking energy: -113.974 Base-Backbone interact. energy: 0.605 local terms energy: -117.849024 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -300.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.878698 (E_RNA) where: Base-Base interactions energy: -204.714 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.361 local terms energy: -95.804150 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -18.294 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -281.273982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.273982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.348920 (E_RNA) where: Base-Base interactions energy: -164.133 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.812 local terms energy: -116.404133 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -16.483 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -239.128261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.368212 (E_RNA) where: Base-Base interactions energy: -142.006 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.383 local terms energy: -96.979548 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -13.084 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -192.300902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.300902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.298536 (E_RNA) where: Base-Base interactions energy: -92.432 where: short stacking energy: -45.037 Base-Backbone interact. energy: -0.706 local terms energy: -103.161329 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -9.776 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -446.965329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.965329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.087154 (E_RNA) where: Base-Base interactions energy: -299.211 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.188 local terms energy: -147.688212 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.270 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -419.282808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.282808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.282808 (E_RNA) where: Base-Base interactions energy: -272.493 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.373 local terms energy: -146.417286 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -405.996069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.996069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.017060 (E_RNA) where: Base-Base interactions energy: -280.253 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.674 local terms energy: -125.090361 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -393.067072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.185967 (E_RNA) where: Base-Base interactions energy: -258.337 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.185 local terms energy: -134.663782 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -31.578 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: 341 Temperature: 1.100000 Total energy: -370.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.984928 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.426 local terms energy: -130.898231 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -29.786 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -388.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464757 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -109.945 Base-Backbone interact. energy: 2.819 local terms energy: -119.335584 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -30.003 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: 341 Temperature: 1.200000 Total energy: -281.413301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.413301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.413301 (E_RNA) where: Base-Base interactions energy: -183.792 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.284 local terms energy: -97.337150 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -280.038022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.038022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.038022 (E_RNA) where: Base-Base interactions energy: -174.548 where: short stacking energy: -68.836 Base-Backbone interact. energy: 0.043 local terms energy: -105.533276 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -231.957781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.957781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.115432 (E_RNA) where: Base-Base interactions energy: -145.542 where: short stacking energy: -49.955 Base-Backbone interact. energy: -1.350 local terms energy: -85.223448 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -5.917 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -193.405155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.405155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.896613 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.334 local terms energy: -79.288023 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -437.984440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.984440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.008504 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.761 local terms energy: -140.516767 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -407.850506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.918037 (E_RNA) where: Base-Base interactions energy: -273.976 where: short stacking energy: -123.208 Base-Backbone interact. energy: 0.140 local terms energy: -134.082673 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -38.120 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -376.083984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.083984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.118115 (E_RNA) where: Base-Base interactions energy: -259.040 where: short stacking energy: -103.845 Base-Backbone interact. energy: 0.830 local terms energy: -117.907484 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -389.924827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.924827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025226 (E_RNA) where: Base-Base interactions energy: -258.141 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.121 local terms energy: -131.763039 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -386.710851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.710851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789470 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.719 local terms energy: -129.745857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -32.492 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -364.250232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.250232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.692124 (E_RNA) where: Base-Base interactions energy: -249.958 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.279 local terms energy: -114.454470 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -276.260618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.260618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.288648 (E_RNA) where: Base-Base interactions energy: -174.924 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.972 local terms energy: -100.392233 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -20.960 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -258.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.339852 (E_RNA) where: Base-Base interactions energy: -172.307 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.650 local terms energy: -85.382522 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -10.040 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -263.331882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.525638 (E_RNA) where: Base-Base interactions energy: -167.370 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.564 local terms energy: -95.591678 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -9.015 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -183.078470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.078470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298567 (E_RNA) where: Base-Base interactions energy: -111.932 where: short stacking energy: -51.126 Base-Backbone interact. energy: 2.704 local terms energy: -75.070816 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -429.630280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.630280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.645521 (E_RNA) where: Base-Base interactions energy: -287.825 where: short stacking energy: -120.019 Base-Backbone interact. energy: -1.203 local terms energy: -140.617205 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.167 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -420.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.272864 (E_RNA) where: Base-Base interactions energy: -279.904 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.251 local terms energy: -140.118117 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -417.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.236916 (E_RNA) where: Base-Base interactions energy: -284.483 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.095 local terms energy: -132.658779 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -381.792746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.792746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.995082 (E_RNA) where: Base-Base interactions energy: -259.942 where: short stacking energy: -111.466 Base-Backbone interact. energy: -1.423 local terms energy: -120.630462 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.661 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -378.544831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.591385 (E_RNA) where: Base-Base interactions energy: -252.740 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.103 local terms energy: -125.748448 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -366.094515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.374761 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.776 local terms energy: -118.282785 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -269.405315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.405315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433096 (E_RNA) where: Base-Base interactions energy: -157.573 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.300 local terms energy: -111.560175 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -16.407 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -259.095285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.095285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315124 (E_RNA) where: Base-Base interactions energy: -163.307 where: short stacking energy: -72.671 Base-Backbone interact. energy: -1.049 local terms energy: -94.958278 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -10.164 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -275.294950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.294950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547315 (E_RNA) where: Base-Base interactions energy: -167.478 where: short stacking energy: -77.772 Base-Backbone interact. energy: -0.055 local terms energy: -108.014563 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -23.220 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: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -226.543072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996829 (E_RNA) where: Base-Base interactions energy: -138.411 where: short stacking energy: -64.923 Base-Backbone interact. energy: -0.188 local terms energy: -91.398370 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 3.454 (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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -433.207930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.207930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.394106 (E_RNA) where: Base-Base interactions energy: -279.736 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.688 local terms energy: -152.969306 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -39.886 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: 344 Temperature: 0.950000 Total energy: -415.741327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.741327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.741327 (E_RNA) where: Base-Base interactions energy: -269.447 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.281 local terms energy: -146.012914 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -38.311 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -393.327381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327381 (E_RNA) where: Base-Base interactions energy: -255.177 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.722 local terms energy: -137.429045 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -388.002699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.002699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091151 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.068 local terms energy: -124.238339 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -33.672 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -348.634957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.701444 (E_RNA) where: Base-Base interactions energy: -223.585 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.797 local terms energy: -124.319391 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -26.268 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -382.617378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.617378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.930116 (E_RNA) where: Base-Base interactions energy: -252.525 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.109 local terms energy: -130.296624 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -261.584371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.584371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.584371 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.139 local terms energy: -99.618865 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -248.167458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.167458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.202351 (E_RNA) where: Base-Base interactions energy: -163.299 where: short stacking energy: -72.559 Base-Backbone interact. energy: -0.087 local terms energy: -84.816120 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -8.442 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -241.706575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.005875 (E_RNA) where: Base-Base interactions energy: -150.295 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.736 local terms energy: -90.974742 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -6.120 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -179.420324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.420324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.421371 (E_RNA) where: Base-Base interactions energy: -98.822 where: short stacking energy: -46.344 Base-Backbone interact. energy: -1.241 local terms energy: -82.357852 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 3.001 (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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -430.742973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.742973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.861067 (E_RNA) where: Base-Base interactions energy: -289.985 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.963 local terms energy: -139.913439 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -409.068495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.068495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.069291 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.189 local terms energy: -131.420102 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -35.742 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: 345 Temperature: 1.000000 Total energy: -397.572309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.572309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.140586 (E_RNA) where: Base-Base interactions energy: -263.734 where: short stacking energy: -116.834 Base-Backbone interact. energy: 0.325 local terms energy: -134.732249 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -373.567605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.567605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.641589 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.322 local terms energy: -125.894272 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -31.798 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: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -359.977176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.129894 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.123 local terms energy: -112.097313 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -363.736170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.736170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.768056 (E_RNA) where: Base-Base interactions energy: -249.213 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.678 local terms energy: -113.876863 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -29.381 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -253.407098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.587936 (E_RNA) where: Base-Base interactions energy: -152.332 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.861 local terms energy: -100.395388 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -9.476 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -244.410107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.410107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.561889 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.793 local terms energy: -102.305095 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -16.219 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -253.025399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.025399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.195001 (E_RNA) where: Base-Base interactions energy: -154.233 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.438 local terms energy: -98.523639 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -15.868 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -234.494299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.494299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.552429 (E_RNA) where: Base-Base interactions energy: -141.625 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.210 local terms energy: -92.717604 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -430.841805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.068369 (E_RNA) where: Base-Base interactions energy: -286.981 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.528 local terms energy: -143.558908 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -34.343 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -413.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405161 (E_RNA) where: Base-Base interactions energy: -275.358 where: short stacking energy: -124.853 Base-Backbone interact. energy: -1.089 local terms energy: -136.957956 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -401.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.204220 (E_RNA) where: Base-Base interactions energy: -274.531 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.125 local terms energy: -126.548453 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -378.876571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.876571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.888665 (E_RNA) where: Base-Base interactions energy: -243.518 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.080 local terms energy: -135.291528 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -28.474 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -376.932563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.284039 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.288 local terms energy: -130.326078 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -32.019 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -306.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.072773 (E_RNA) where: Base-Base interactions energy: -184.223 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.016 local terms energy: -121.833570 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -244.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.163178 (E_RNA) where: Base-Base interactions energy: -139.199 where: short stacking energy: -64.623 Base-Backbone interact. energy: -1.084 local terms energy: -103.879920 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -252.870925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.870925 (E_RNA) where: Base-Base interactions energy: -161.866 where: short stacking energy: -69.321 Base-Backbone interact. energy: -1.142 local terms energy: -89.863675 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -207.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.030488 (E_RNA) where: Base-Base interactions energy: -125.124 where: short stacking energy: -60.729 Base-Backbone interact. energy: -0.421 local terms energy: -82.485564 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -6.523 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -254.060158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.087597 (E_RNA) where: Base-Base interactions energy: -161.469 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.211 local terms energy: -92.408351 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -6.885 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -425.759961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.759961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.266890 (E_RNA) where: Base-Base interactions energy: -278.840 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.120 local terms energy: -147.306487 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -398.875129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.875129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.011935 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.172 local terms energy: -139.702968 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -32.447 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -399.126745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.146538 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.217 local terms energy: -136.567902 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -393.522581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.522581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.626193 (E_RNA) where: Base-Base interactions energy: -273.513 where: short stacking energy: -118.308 Base-Backbone interact. energy: -0.072 local terms energy: -120.041216 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -344.655965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.655965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.715263 (E_RNA) where: Base-Base interactions energy: -217.828 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.738 local terms energy: -126.149464 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -29.586 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -299.633943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.633943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.721973 (E_RNA) where: Base-Base interactions energy: -190.047 where: short stacking energy: -72.471 Base-Backbone interact. energy: 0.978 local terms energy: -110.653413 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -255.675709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.675709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.816220 (E_RNA) where: Base-Base interactions energy: -167.159 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.126 local terms energy: -88.531318 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -10.371 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: 347 Temperature: 1.250000 Total energy: -229.806950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.964596 (E_RNA) where: Base-Base interactions energy: -133.433 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.335 local terms energy: -96.196545 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -11.940 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -227.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.267440 (E_RNA) where: Base-Base interactions energy: -136.089 where: short stacking energy: -56.728 Base-Backbone interact. energy: 1.965 local terms energy: -93.143117 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -6.154 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -248.033183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.033183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.033183 (E_RNA) where: Base-Base interactions energy: -147.474 where: short stacking energy: -54.384 Base-Backbone interact. energy: -2.231 local terms energy: -98.328503 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -416.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.978212 (E_RNA) where: Base-Base interactions energy: -268.157 where: short stacking energy: -124.542 Base-Backbone interact. energy: -1.360 local terms energy: -147.461131 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -36.787 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -420.340526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.340526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373409 (E_RNA) where: Base-Base interactions energy: -284.769 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.343 local terms energy: -135.261335 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -420.528396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.528396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.564498 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -118.565 Base-Backbone interact. energy: -1.943 local terms energy: -134.317682 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -40.116 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -407.094291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.094291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.349752 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.468 local terms energy: -140.488488 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -352.571719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.571719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.571719 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.576 local terms energy: -122.700246 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -340.900062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.096982 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.133 local terms energy: -119.166199 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.524 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -281.227009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.227009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.227009 (E_RNA) where: Base-Base interactions energy: -163.785 where: short stacking energy: -76.273 Base-Backbone interact. energy: -1.129 local terms energy: -116.312505 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -237.573077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.573077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.739334 (E_RNA) where: Base-Base interactions energy: -135.672 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.019 local terms energy: -102.047811 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -17.384 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -269.436221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.436221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.529993 (E_RNA) where: Base-Base interactions energy: -175.449 where: short stacking energy: -84.115 Base-Backbone interact. energy: 0.757 local terms energy: -94.838523 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -15.663 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -248.549140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.549140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.564173 (E_RNA) where: Base-Base interactions energy: -142.219 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.664 local terms energy: -105.681572 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -15.504 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: 349 Temperature: 0.900000 Total energy: -411.065645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.065645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.241094 (E_RNA) where: Base-Base interactions energy: -272.357 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.301 local terms energy: -138.582720 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -31.534 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -430.078668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.078668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.107245 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.004 local terms energy: -141.196405 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.475 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -414.703150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.703150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797706 (E_RNA) where: Base-Base interactions energy: -282.283 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.086 local terms energy: -132.427936 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -35.491 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -399.316883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.316883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.346328 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.175 local terms energy: -137.491630 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -325.734200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.863636 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -70.442 Base-Backbone interact. energy: 0.267 local terms energy: -106.573259 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -19.660 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -329.606753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.606753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.639649 (E_RNA) where: Base-Base interactions energy: -222.389 where: short stacking energy: -98.494 Base-Backbone interact. energy: -0.221 local terms energy: -107.029820 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -304.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.086621 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -88.902 Base-Backbone interact. energy: -1.046 local terms energy: -104.989637 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -24.584 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -267.505057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.657836 (E_RNA) where: Base-Base interactions energy: -156.604 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.595 local terms energy: -110.459574 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -17.682 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -267.401678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.401678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431294 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.673 local terms energy: -91.700714 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -21.250 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -237.550178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.550178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.550178 (E_RNA) where: Base-Base interactions energy: -152.094 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.737 local terms energy: -84.719150 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -6.760 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -428.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.817213 (E_RNA) where: Base-Base interactions energy: -294.903 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.012 local terms energy: -133.902056 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -418.716372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.716372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.903702 (E_RNA) where: Base-Base interactions energy: -283.355 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.692 local terms energy: -134.857005 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -394.943120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.943120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030700 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.466 local terms energy: -138.801596 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -395.851141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.920121 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -110.112 Base-Backbone interact. energy: -0.049 local terms energy: -136.821484 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -38.118 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: 350 Temperature: 1.100000 Total energy: -350.768344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.768344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.840522 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -93.995 Base-Backbone interact. energy: 0.407 local terms energy: -122.756070 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -308.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.761645 (E_RNA) where: Base-Base interactions energy: -200.192 where: short stacking energy: -78.930 Base-Backbone interact. energy: 0.545 local terms energy: -109.113806 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -16.115 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: 350 Temperature: 1.200000 Total energy: -294.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.319358 (E_RNA) where: Base-Base interactions energy: -182.885 where: short stacking energy: -79.820 Base-Backbone interact. energy: 2.711 local terms energy: -114.145600 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -16.229 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -252.596704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.596704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.886122 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.489 local terms energy: -81.734102 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -7.057 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -286.913964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.913964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.070729 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -77.645 Base-Backbone interact. energy: -2.127 local terms energy: -102.426683 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -22.336 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -209.687832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.243078 (E_RNA) where: Base-Base interactions energy: -135.758 where: short stacking energy: -67.650 Base-Backbone interact. energy: -3.382 local terms energy: -76.102773 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -422.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.329095 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -110.111 Base-Backbone interact. energy: -1.041 local terms energy: -138.358335 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -429.564457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.623546 (E_RNA) where: Base-Base interactions energy: -282.317 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.107 local terms energy: -147.200193 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -42.829 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -382.186804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.192015 (E_RNA) where: Base-Base interactions energy: -245.201 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.745 local terms energy: -136.246035 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -28.703 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: 351 Temperature: 1.050000 Total energy: -400.884736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.884736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.926270 (E_RNA) where: Base-Base interactions energy: -272.351 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.769 local terms energy: -127.805639 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -360.797924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.797924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.818846 (E_RNA) where: Base-Base interactions energy: -244.221 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.263 local terms energy: -116.334934 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -321.959611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.959611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.137237 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.036 local terms energy: -114.533579 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -275.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067709 (E_RNA) where: Base-Base interactions energy: -168.073 where: short stacking energy: -73.857 Base-Backbone interact. energy: 1.445 local terms energy: -109.440152 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -19.603 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -254.388562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.388562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.609848 (E_RNA) where: Base-Base interactions energy: -152.052 where: short stacking energy: -64.549 Base-Backbone interact. energy: 0.375 local terms energy: -102.932077 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -8.669 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -249.181670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.181670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.523923 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.458 local terms energy: -84.691631 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -15.102 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -248.652266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.652266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280152 (E_RNA) where: Base-Base interactions energy: -146.109 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.939 local terms energy: -102.232222 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -424.510063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.510063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.562133 (E_RNA) where: Base-Base interactions energy: -280.272 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.893 local terms energy: -143.397628 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -428.812674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.812674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.089725 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.002 local terms energy: -142.804743 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -40.666 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -415.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.389535 (E_RNA) where: Base-Base interactions energy: -279.417 where: short stacking energy: -123.741 Base-Backbone interact. energy: -1.543 local terms energy: -134.429569 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -372.198948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510901 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -109.663 Base-Backbone interact. energy: 0.153 local terms energy: -126.803307 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -30.878 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -360.255821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.255821 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -102.790 Base-Backbone interact. energy: -2.170 local terms energy: -114.126759 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -329.621657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.621657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.651631 (E_RNA) where: Base-Base interactions energy: -221.862 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.560 local terms energy: -107.229829 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -252.675407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.675407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.843628 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -73.237 Base-Backbone interact. energy: -0.444 local terms energy: -101.627728 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -16.965 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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -274.244741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.244741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.278423 (E_RNA) where: Base-Base interactions energy: -163.832 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.331 local terms energy: -110.115270 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -255.305271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.305271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.443513 (E_RNA) where: Base-Base interactions energy: -154.971 where: short stacking energy: -67.340 Base-Backbone interact. energy: -0.393 local terms energy: -100.079590 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -15.334 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -209.101404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.101404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.572240 (E_RNA) where: Base-Base interactions energy: -121.069 where: short stacking energy: -53.124 Base-Backbone interact. energy: 3.274 local terms energy: -91.777715 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -1.728 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -432.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.647081 (E_RNA) where: Base-Base interactions energy: -290.277 where: short stacking energy: -120.754 Base-Backbone interact. energy: 0.161 local terms energy: -142.530348 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -413.593366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.593366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.694122 (E_RNA) where: Base-Base interactions energy: -283.398 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.836 local terms energy: -129.459546 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -408.934812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960328 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.726 local terms energy: -128.358915 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.326 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -386.945528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070502 (E_RNA) where: Base-Base interactions energy: -262.887 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.216 local terms energy: -123.967881 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -396.413942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.413942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.467914 (E_RNA) where: Base-Base interactions energy: -268.377 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.203 local terms energy: -127.887851 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -36.020 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -350.447775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.447775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.575359 (E_RNA) where: Base-Base interactions energy: -225.512 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.643 local terms energy: -124.420518 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -241.046310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.046310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.281301 (E_RNA) where: Base-Base interactions energy: -141.903 where: short stacking energy: -72.822 Base-Backbone interact. energy: -0.838 local terms energy: -98.539528 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -257.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.664358 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.410 local terms energy: -100.688553 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -224.950499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.950499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.887476 (E_RNA) where: Base-Base interactions energy: -143.487 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.147 local terms energy: -82.252864 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -196.928329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.928329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.226654 (E_RNA) where: Base-Base interactions energy: -109.528 where: short stacking energy: -55.185 Base-Backbone interact. energy: -0.698 local terms energy: -87.000440 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -10.216 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -442.440854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.440854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.505148 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.953 local terms energy: -138.681550 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -36.417 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -410.434443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.434443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.434443 (E_RNA) where: Base-Base interactions energy: -276.842 where: short stacking energy: -113.693 Base-Backbone interact. energy: 3.374 local terms energy: -136.967224 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -400.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.046100 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.167 local terms energy: -129.896515 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -32.824 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -394.381554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.381554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399392 (E_RNA) where: Base-Base interactions energy: -263.074 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.079 local terms energy: -131.246886 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -384.096168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157780 (E_RNA) where: Base-Base interactions energy: -264.922 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.496 local terms energy: -118.739896 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -30.192 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -356.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443316 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -98.592 Base-Backbone interact. energy: 1.176 local terms energy: -117.777384 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -26.923 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -302.830429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.830429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.306161 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.128 local terms energy: -115.305372 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -17.732 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: 354 Temperature: 1.250000 Total energy: -210.184158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.184158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.478117 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -48.873 Base-Backbone interact. energy: -0.665 local terms energy: -93.412133 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -7.062 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -223.748716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.748716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.783260 (E_RNA) where: Base-Base interactions energy: -128.154 where: short stacking energy: -61.156 Base-Backbone interact. energy: 0.983 local terms energy: -96.612435 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -13.137 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -176.158063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.158063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278126 (E_RNA) where: Base-Base interactions energy: -105.408 where: short stacking energy: -42.220 Base-Backbone interact. energy: 0.422 local terms energy: -72.292626 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -447.661886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.661886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.897245 (E_RNA) where: Base-Base interactions energy: -298.053 where: short stacking energy: -123.293 Base-Backbone interact. energy: -0.651 local terms energy: -149.192999 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -409.487009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.528605 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.741 local terms energy: -133.198221 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -416.680324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.680324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731846 (E_RNA) where: Base-Base interactions energy: -277.477 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.375 local terms energy: -138.879850 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -41.885 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -400.995473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.995473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.030826 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.490 local terms energy: -130.143560 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -349.620314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.788511 (E_RNA) where: Base-Base interactions energy: -233.987 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.247 local terms energy: -115.555286 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -360.903303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907659 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -107.532 Base-Backbone interact. energy: 2.294 local terms energy: -114.691231 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -275.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.708977 (E_RNA) where: Base-Base interactions energy: -171.758 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.962 local terms energy: -102.988560 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -245.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.408470 (E_RNA) where: Base-Base interactions energy: -147.906 where: short stacking energy: -83.357 Base-Backbone interact. energy: 5.968 local terms energy: -103.471095 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -14.645 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -216.407401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.407401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.509541 (E_RNA) where: Base-Base interactions energy: -122.990 where: short stacking energy: -48.997 Base-Backbone interact. energy: 0.068 local terms energy: -93.588332 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -4.325 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -222.744614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.744614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.763377 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -50.026 Base-Backbone interact. energy: -0.199 local terms energy: -89.746675 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -439.411040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.411040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.455284 (E_RNA) where: Base-Base interactions energy: -293.153 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.213 local terms energy: -146.089396 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -421.562776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.640904 (E_RNA) where: Base-Base interactions energy: -277.390 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.037 local terms energy: -144.214403 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -38.572 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: 356 Temperature: 1.000000 Total energy: -417.787432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.787432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.913256 (E_RNA) where: Base-Base interactions energy: -286.647 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.063 local terms energy: -131.203707 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -33.779 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -382.110721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.110721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.110721 (E_RNA) where: Base-Base interactions energy: -257.701 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.755 local terms energy: -123.653888 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -364.817193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.817193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874958 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.182 local terms energy: -124.269845 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -317.908140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.908140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111933 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.133 local terms energy: -105.848043 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -276.754169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.754169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.048149 (E_RNA) where: Base-Base interactions energy: -168.319 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.247 local terms energy: -108.481409 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -246.330860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.409408 (E_RNA) where: Base-Base interactions energy: -155.468 where: short stacking energy: -74.037 Base-Backbone interact. energy: 2.642 local terms energy: -93.583367 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -19.428 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -207.026392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.026392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.220733 (E_RNA) where: Base-Base interactions energy: -121.132 where: short stacking energy: -53.026 Base-Backbone interact. energy: 0.492 local terms energy: -86.580966 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -5.379 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -214.074835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.074835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.183400 (E_RNA) where: Base-Base interactions energy: -120.521 where: short stacking energy: -53.262 Base-Backbone interact. energy: -1.032 local terms energy: -92.630638 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -436.465741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.465741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.505805 (E_RNA) where: Base-Base interactions energy: -289.199 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.054 local terms energy: -147.252236 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.308 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -414.718067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.718067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.066348 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.092 local terms energy: -137.999196 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -32.291 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -409.099306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133363 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.218 local terms energy: -138.266060 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -31.946 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -392.823934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.823934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.868363 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.766 local terms energy: -129.782344 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -351.505046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.518851 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.307 local terms energy: -118.900538 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -25.933 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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -353.631567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.631567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721570 (E_RNA) where: Base-Base interactions energy: -234.074 where: short stacking energy: -100.230 Base-Backbone interact. energy: -1.585 local terms energy: -118.062892 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -266.337186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.337186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.531568 (E_RNA) where: Base-Base interactions energy: -158.784 where: short stacking energy: -73.962 Base-Backbone interact. energy: -1.161 local terms energy: -106.586449 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -265.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.592205 (E_RNA) where: Base-Base interactions energy: -164.807 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.445 local terms energy: -100.340424 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -20.046 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -200.245329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.245329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.777576 (E_RNA) where: Base-Base interactions energy: -116.422 where: short stacking energy: -49.105 Base-Backbone interact. energy: 0.409 local terms energy: -84.764594 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -211.444160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.444160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.676092 (E_RNA) where: Base-Base interactions energy: -122.994 where: short stacking energy: -48.230 Base-Backbone interact. energy: -0.219 local terms energy: -88.462842 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -433.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.055787 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.609 local terms energy: -142.613539 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -36.888 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -417.962688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.962688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.135075 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.084 local terms energy: -125.683764 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -403.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566522 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.015 local terms energy: -131.422350 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.157 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -392.828114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.828114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.087930 (E_RNA) where: Base-Base interactions energy: -248.517 where: short stacking energy: -103.475 Base-Backbone interact. energy: -0.847 local terms energy: -143.723358 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -37.423 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -362.036316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.389106 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.299 local terms energy: -121.503824 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -326.919970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.990377 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -97.504 Base-Backbone interact. energy: 0.007 local terms energy: -118.147663 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -21.602 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: 358 Temperature: 1.200000 Total energy: -286.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462023 (E_RNA) where: Base-Base interactions energy: -177.863 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.607 local terms energy: -107.992571 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -250.453659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.515338 (E_RNA) where: Base-Base interactions energy: -148.339 where: short stacking energy: -53.050 Base-Backbone interact. energy: -0.824 local terms energy: -101.352694 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -15.242 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -218.712550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.313310 (E_RNA) where: Base-Base interactions energy: -121.524 where: short stacking energy: -62.116 Base-Backbone interact. energy: -0.960 local terms energy: -96.829576 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -226.387159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.496114 (E_RNA) where: Base-Base interactions energy: -128.852 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.119 local terms energy: -97.524388 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -437.568982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.730190 (E_RNA) where: Base-Base interactions energy: -289.128 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.116 local terms energy: -148.486466 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -43.039 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -418.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.595980 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -124.234 Base-Backbone interact. energy: -1.420 local terms energy: -133.728018 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.215 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -406.758721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.758721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.760935 (E_RNA) where: Base-Base interactions energy: -273.450 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.420 local terms energy: -132.891295 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -31.910 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -394.644375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.644375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.085453 (E_RNA) where: Base-Base interactions energy: -256.543 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.031 local terms energy: -138.511239 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -35.571 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -364.448925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.539619 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.534 local terms energy: -126.414356 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -26.653 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -315.396214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.396214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.413783 (E_RNA) where: Base-Base interactions energy: -199.248 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.093 local terms energy: -116.072759 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -22.429 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -249.413691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.413691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.512619 (E_RNA) where: Base-Base interactions energy: -147.826 where: short stacking energy: -49.870 Base-Backbone interact. energy: 1.944 local terms energy: -103.630705 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -253.792559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.792559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.227974 (E_RNA) where: Base-Base interactions energy: -147.373 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.083 local terms energy: -106.771345 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -219.676194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136252 (E_RNA) where: Base-Base interactions energy: -131.659 where: short stacking energy: -57.367 Base-Backbone interact. energy: -0.334 local terms energy: -88.142991 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -234.096216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.096216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.434878 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.382 local terms energy: -93.775958 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -430.378069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.378069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.453835 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -116.247 Base-Backbone interact. energy: -0.390 local terms energy: -154.482691 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -425.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.726899 (E_RNA) where: Base-Base interactions energy: -288.448 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.847 local terms energy: -136.431171 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.891 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -388.425999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.557739 (E_RNA) where: Base-Base interactions energy: -248.141 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.150 local terms energy: -140.266742 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -401.053246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.053246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.053246 (E_RNA) where: Base-Base interactions energy: -274.884 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.124 local terms energy: -126.045225 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -348.752105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.326002 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.163 local terms energy: -127.261429 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -333.091635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.330562 (E_RNA) where: Base-Base interactions energy: -222.505 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.206 local terms energy: -110.619684 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -312.133449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.133449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.307200 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.600 local terms energy: -117.017722 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -228.470321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.470321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.972895 (E_RNA) where: Base-Base interactions energy: -130.266 where: short stacking energy: -51.251 Base-Backbone interact. energy: -1.247 local terms energy: -97.459190 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -9.967 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -221.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.110294 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -58.539 Base-Backbone interact. energy: 2.775 local terms energy: -82.358286 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -2.192 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -199.390246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.390246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.405428 (E_RNA) where: Base-Base interactions energy: -113.456 where: short stacking energy: -43.461 Base-Backbone interact. energy: 0.293 local terms energy: -86.242126 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -9.521 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: 361 Temperature: 0.900000 Total energy: -424.761240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.761240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.038475 (E_RNA) where: Base-Base interactions energy: -292.406 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.379 local terms energy: -132.253292 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -40.617 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -394.613876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.613876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.613876 (E_RNA) where: Base-Base interactions energy: -273.675 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.140 local terms energy: -120.798571 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -30.050 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: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -395.370487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.370487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.380358 (E_RNA) where: Base-Base interactions energy: -262.036 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.388 local terms energy: -132.956477 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -375.303201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311968 (E_RNA) where: Base-Base interactions energy: -247.876 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.432 local terms energy: -127.003965 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -385.442383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.442383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.462650 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.595 local terms energy: -121.956820 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -325.267538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.267538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.293586 (E_RNA) where: Base-Base interactions energy: -204.271 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.818 local terms energy: -120.204575 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -19.239 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -304.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.719576 (E_RNA) where: Base-Base interactions energy: -195.327 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.706 local terms energy: -108.686958 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -233.021269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.144214 (E_RNA) where: Base-Base interactions energy: -140.445 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.387 local terms energy: -92.312124 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -16.534 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -238.180741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.180741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542034 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.176 local terms energy: -88.173783 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -6.957 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -191.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.430481 (E_RNA) where: Base-Base interactions energy: -111.239 where: short stacking energy: -42.717 Base-Backbone interact. energy: 0.014 local terms energy: -83.205838 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -426.930955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.930955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.028006 (E_RNA) where: Base-Base interactions energy: -282.672 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.349 local terms energy: -144.007234 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -417.851814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.851814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.933638 (E_RNA) where: Base-Base interactions energy: -278.452 where: short stacking energy: -115.578 Base-Backbone interact. energy: -1.489 local terms energy: -137.991697 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -35.141 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -382.788983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.788983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.788983 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -104.877 Base-Backbone interact. energy: -2.203 local terms energy: -130.290876 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -380.632869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.632869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.785214 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -98.877 Base-Backbone interact. energy: -1.734 local terms energy: -132.613537 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -34.549 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: 362 Temperature: 1.100000 Total energy: -379.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.027356 (E_RNA) where: Base-Base interactions energy: -256.503 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.148 local terms energy: -123.376632 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -335.173398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.173398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.173398 (E_RNA) where: Base-Base interactions energy: -216.519 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.282 local terms energy: -118.372160 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -316.462535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634717 (E_RNA) where: Base-Base interactions energy: -204.134 where: short stacking energy: -78.640 Base-Backbone interact. energy: 0.933 local terms energy: -113.434134 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -22.346 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -243.998743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.998743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121582 (E_RNA) where: Base-Base interactions energy: -144.906 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.115 local terms energy: -99.100403 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -12.182 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -234.483311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.483311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.569365 (E_RNA) where: Base-Base interactions energy: -136.735 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.687 local terms energy: -97.147440 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -8.511 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -240.174479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.174479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.311992 (E_RNA) where: Base-Base interactions energy: -150.116 where: short stacking energy: -52.138 Base-Backbone interact. energy: -0.135 local terms energy: -90.061048 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -430.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.251866 (E_RNA) where: Base-Base interactions energy: -280.618 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.982 local terms energy: -148.652487 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -408.791322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.791322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794563 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -118.165 Base-Backbone interact. energy: -1.274 local terms energy: -135.497019 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -34.421 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -390.908981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.100827 (E_RNA) where: Base-Base interactions energy: -260.792 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.226 local terms energy: -130.082441 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -33.577 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -392.616753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624613 (E_RNA) where: Base-Base interactions energy: -264.478 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.536 local terms energy: -127.611151 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -40.280 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -384.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.025782 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -117.444 Base-Backbone interact. energy: -1.124 local terms energy: -127.257068 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -34.225 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: 363 Temperature: 1.150000 Total energy: -330.625631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.625631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.775101 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -79.622 Base-Backbone interact. energy: -1.555 local terms energy: -108.698664 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -289.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768852 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.197 local terms energy: -95.875920 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -19.052 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -244.275249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.275249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.544347 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.885 local terms energy: -96.240198 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -8.295 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -262.470119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.675281 (E_RNA) where: Base-Base interactions energy: -155.761 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.071 local terms energy: -106.843452 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -20.609 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -213.247925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.247925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.290746 (E_RNA) where: Base-Base interactions energy: -142.461 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.579 local terms energy: -70.250643 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -10.005 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -420.748947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.748947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.013695 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -122.898 Base-Backbone interact. energy: 0.756 local terms energy: -145.175457 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -34.986 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -419.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.068319 (E_RNA) where: Base-Base interactions energy: -279.301 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.309 local terms energy: -139.458600 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.552 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -405.179796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.214972 (E_RNA) where: Base-Base interactions energy: -273.100 where: short stacking energy: -120.404 Base-Backbone interact. energy: -0.116 local terms energy: -131.999106 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -400.790380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.790380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.076040 (E_RNA) where: Base-Base interactions energy: -267.960 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.026 local terms energy: -133.089469 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -390.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424985 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.352 local terms energy: -126.981362 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -334.530662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.550391 (E_RNA) where: Base-Base interactions energy: -213.429 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.469 local terms energy: -120.652737 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -313.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167316 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.659 local terms energy: -124.598710 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -23.990 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -242.648759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.648759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.689536 (E_RNA) where: Base-Base interactions energy: -149.772 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.557 local terms energy: -92.361267 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -11.887 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: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -256.208657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.208657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.414508 (E_RNA) where: Base-Base interactions energy: -162.122 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.606 local terms energy: -93.686709 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -13.182 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -180.958117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.958117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.832975 (E_RNA) where: Base-Base interactions energy: -92.502 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.642 local terms energy: -88.688110 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -409.610984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.631834 (E_RNA) where: Base-Base interactions energy: -275.279 where: short stacking energy: -121.863 Base-Backbone interact. energy: -1.607 local terms energy: -132.746483 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -396.179619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.179619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.212638 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.109 local terms energy: -139.074683 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -408.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.063561 (E_RNA) where: Base-Base interactions energy: -274.621 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.072 local terms energy: -133.370249 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -33.004 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: 365 Temperature: 1.050000 Total energy: -391.149450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.149450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.169644 (E_RNA) where: Base-Base interactions energy: -258.878 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.585 local terms energy: -131.705906 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -32.984 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -383.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.866329 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.838 local terms energy: -124.425420 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -355.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.073387 (E_RNA) where: Base-Base interactions energy: -242.900 where: short stacking energy: -94.041 Base-Backbone interact. energy: -1.485 local terms energy: -111.688301 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -300.408389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.408389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.571541 (E_RNA) where: Base-Base interactions energy: -189.837 where: short stacking energy: -79.761 Base-Backbone interact. energy: 0.862 local terms energy: -111.596024 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -20.160 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -280.900416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.900416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.144387 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -84.254 Base-Backbone interact. energy: 0.654 local terms energy: -110.728653 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -18.434 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -201.978118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.978118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.665749 (E_RNA) where: Base-Base interactions energy: -110.734 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.145 local terms energy: -92.077447 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -185.103539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.103539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.990353 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -56.793 Base-Backbone interact. energy: -0.150 local terms energy: -92.320828 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -421.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.070806 (E_RNA) where: Base-Base interactions energy: -272.958 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.005 local terms energy: -148.107763 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.744 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -398.855855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.914973 (E_RNA) where: Base-Base interactions energy: -259.499 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.069 local terms energy: -139.347579 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.606 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -388.730283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.836766 (E_RNA) where: Base-Base interactions energy: -266.320 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.822 local terms energy: -121.694048 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -396.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.157154 (E_RNA) where: Base-Base interactions energy: -262.338 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.971 local terms energy: -133.847894 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -36.481 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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -372.757543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.757543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969957 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.305 local terms energy: -124.566004 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -361.668411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.668411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.668411 (E_RNA) where: Base-Base interactions energy: -247.217 where: short stacking energy: -103.519 Base-Backbone interact. energy: 2.250 local terms energy: -116.700979 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: -0.000 (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: 366 Temperature: 1.200000 Total energy: -302.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.848048 (E_RNA) where: Base-Base interactions energy: -194.839 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.050 local terms energy: -107.959537 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -23.832 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -263.278847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.278847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.238777 (E_RNA) where: Base-Base interactions energy: -172.589 where: short stacking energy: -71.475 Base-Backbone interact. energy: -0.063 local terms energy: -91.586843 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -2.560 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -226.634669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.713914 (E_RNA) where: Base-Base interactions energy: -136.136 where: short stacking energy: -53.319 Base-Backbone interact. energy: -1.176 local terms energy: -89.401452 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -6.290 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -210.596140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.596140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728766 (E_RNA) where: Base-Base interactions energy: -122.802 where: short stacking energy: -54.154 Base-Backbone interact. energy: 2.164 local terms energy: -90.091117 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -415.726673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.726673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.887488 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.599 local terms energy: -133.905035 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -36.808 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -405.964310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.964310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.990550 (E_RNA) where: Base-Base interactions energy: -270.675 where: short stacking energy: -117.040 Base-Backbone interact. energy: -1.456 local terms energy: -133.859112 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -31.280 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -389.057969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.057969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190848 (E_RNA) where: Base-Base interactions energy: -255.466 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.069 local terms energy: -133.656591 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -31.679 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -383.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.682374 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.138 local terms energy: -129.503963 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -358.587246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.141719 (E_RNA) where: Base-Base interactions energy: -241.008 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.252 local terms energy: -117.881878 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -25.958 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -370.945049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042121 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -103.093 Base-Backbone interact. energy: 0.286 local terms energy: -125.229626 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -324.677873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.677873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.761912 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -94.943 Base-Backbone interact. energy: -0.087 local terms energy: -113.720321 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -27.955 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -245.854151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.854151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.946310 (E_RNA) where: Base-Base interactions energy: -154.793 where: short stacking energy: -60.492 Base-Backbone interact. energy: -1.031 local terms energy: -90.122658 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -7.712 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -255.283527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.283527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.316307 (E_RNA) where: Base-Base interactions energy: -159.837 where: short stacking energy: -79.003 Base-Backbone interact. energy: 0.032 local terms energy: -95.510881 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -19.987 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -176.078200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.078200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.113164 (E_RNA) where: Base-Base interactions energy: -113.812 where: short stacking energy: -43.479 Base-Backbone interact. energy: 0.009 local terms energy: -62.310485 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -422.531020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.531020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.722297 (E_RNA) where: Base-Base interactions energy: -286.272 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.031 local terms energy: -136.419411 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -418.760419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.760419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.941040 (E_RNA) where: Base-Base interactions energy: -276.498 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.049 local terms energy: -142.394060 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -396.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.920230 (E_RNA) where: Base-Base interactions energy: -259.072 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.348 local terms energy: -137.500231 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.514 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -376.677147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.677147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.685783 (E_RNA) where: Base-Base interactions energy: -249.353 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.260 local terms energy: -127.072927 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -31.960 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: 368 Temperature: 1.100000 Total energy: -343.955248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.955248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.096048 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.702 local terms energy: -112.405768 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -382.279543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393500 (E_RNA) where: Base-Base interactions energy: -253.297 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.470 local terms energy: -128.626954 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -32.898 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -293.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.514428 (E_RNA) where: Base-Base interactions energy: -185.834 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.353 local terms energy: -107.326847 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -270.292137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.292137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.307237 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -73.194 Base-Backbone interact. energy: -1.980 local terms energy: -94.314200 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -16.443 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -258.046144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.046144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.591694 (E_RNA) where: Base-Base interactions energy: -160.525 where: short stacking energy: -68.066 Base-Backbone interact. energy: 3.298 local terms energy: -101.364947 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -8.558 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -186.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.280517 (E_RNA) where: Base-Base interactions energy: -117.685 where: short stacking energy: -48.030 Base-Backbone interact. energy: -0.649 local terms energy: -68.946433 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -3.860 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -425.715725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.715725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.795256 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.194 local terms energy: -146.091612 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -36.009 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -407.778556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.778556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.848907 (E_RNA) where: Base-Base interactions energy: -262.419 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.673 local terms energy: -144.756398 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -41.957 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: 369 Temperature: 1.000000 Total energy: -407.695539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.709372 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -122.128 Base-Backbone interact. energy: 2.328 local terms energy: -136.425654 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.903 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -378.861408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.861408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894701 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.175 local terms energy: -128.813775 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -346.505111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.505111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.553054 (E_RNA) where: Base-Base interactions energy: -242.451 where: short stacking energy: -81.875 Base-Backbone interact. energy: -1.474 local terms energy: -102.628893 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -377.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.720529 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.450 local terms energy: -118.296172 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -31.899 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: 369 Temperature: 1.200000 Total energy: -306.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.775048 (E_RNA) where: Base-Base interactions energy: -200.130 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.604 local terms energy: -106.041313 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -18.860 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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -248.937705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.937705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.999079 (E_RNA) where: Base-Base interactions energy: -177.005 where: short stacking energy: -73.556 Base-Backbone interact. energy: 0.919 local terms energy: -72.912924 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -14.779 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -223.069905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.069905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.182779 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -50.172 Base-Backbone interact. energy: -0.388 local terms energy: -98.919734 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -10.035 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -215.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.077901 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -50.757 Base-Backbone interact. energy: -0.621 local terms energy: -101.458991 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -414.113102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.113102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.301197 (E_RNA) where: Base-Base interactions energy: -273.808 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.525 local terms energy: -139.968030 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -35.651 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -404.643223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.643223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686839 (E_RNA) where: Base-Base interactions energy: -271.744 where: short stacking energy: -124.543 Base-Backbone interact. energy: -1.484 local terms energy: -131.458794 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.352 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -402.790174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.790174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.817031 (E_RNA) where: Base-Base interactions energy: -271.278 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.512 local terms energy: -131.027234 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -33.611 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -399.582292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.582292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.626248 (E_RNA) where: Base-Base interactions energy: -267.346 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.150 local terms energy: -132.130288 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -386.818210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.126060 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -119.860 Base-Backbone interact. energy: -1.239 local terms energy: -127.721297 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -341.864837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122254 (E_RNA) where: Base-Base interactions energy: -227.773 where: short stacking energy: -80.720 Base-Backbone interact. energy: -0.218 local terms energy: -114.131077 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -305.045745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.045745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.266640 (E_RNA) where: Base-Base interactions energy: -197.903 where: short stacking energy: -85.972 Base-Backbone interact. energy: 4.045 local terms energy: -111.408516 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -23.548 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -245.701131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.701131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.773227 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -74.991 Base-Backbone interact. energy: 0.188 local terms energy: -85.557018 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -10.096 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -213.882960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.882960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256318 (E_RNA) where: Base-Base interactions energy: -126.395 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.754 local terms energy: -87.107173 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: 1.588 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -206.393761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.393761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.453383 (E_RNA) where: Base-Base interactions energy: -113.274 where: short stacking energy: -45.715 Base-Backbone interact. energy: -0.228 local terms energy: -92.951456 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -3.066 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -412.333113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.333113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.370154 (E_RNA) where: Base-Base interactions energy: -271.569 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.383 local terms energy: -140.418564 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.047 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -417.640752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.640752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.798681 (E_RNA) where: Base-Base interactions energy: -271.484 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.954 local terms energy: -145.360492 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -41.232 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -400.425598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.425598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494720 (E_RNA) where: Base-Base interactions energy: -275.044 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.923 local terms energy: -124.527454 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -390.414910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.414910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700487 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.655 local terms energy: -132.779510 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -367.374521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.374521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.374521 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.154 local terms energy: -116.711405 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -325.713226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.713226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765677 (E_RNA) where: Base-Base interactions energy: -217.798 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.649 local terms energy: -107.318053 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -27.057 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -329.052368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.052368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.308241 (E_RNA) where: Base-Base interactions energy: -215.269 where: short stacking energy: -89.970 Base-Backbone interact. energy: -0.373 local terms energy: -113.665943 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -235.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940824 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -59.726 Base-Backbone interact. energy: 2.569 local terms energy: -88.886519 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -8.728 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -241.013136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.013136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.097353 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -51.651 Base-Backbone interact. energy: -0.174 local terms energy: -85.539920 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -8.426 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -214.353176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.353176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.392452 (E_RNA) where: Base-Base interactions energy: -126.295 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.127 local terms energy: -87.970379 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -427.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.896313 (E_RNA) where: Base-Base interactions energy: -284.676 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.067 local terms energy: -143.152772 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 0.950000 Total energy: -404.408236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.408236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.529218 (E_RNA) where: Base-Base interactions energy: -266.671 where: short stacking energy: -117.364 Base-Backbone interact. energy: 0.130 local terms energy: -137.987594 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -394.299074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.299074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567724 (E_RNA) where: Base-Base interactions energy: -266.398 where: short stacking energy: -113.206 Base-Backbone interact. energy: -1.047 local terms energy: -127.122087 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -29.140 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -377.017494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.017494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.109550 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.228 local terms energy: -127.352749 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -371.835209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.835209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.883514 (E_RNA) where: Base-Base interactions energy: -250.914 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.138 local terms energy: -120.831729 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -353.768056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.768056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.856860 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -103.540 Base-Backbone interact. energy: -1.345 local terms energy: -120.862533 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -266.748793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.970542 (E_RNA) where: Base-Base interactions energy: -163.750 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.411 local terms energy: -102.809184 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -245.275564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.275564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.349679 (E_RNA) where: Base-Base interactions energy: -160.834 where: short stacking energy: -76.774 Base-Backbone interact. energy: 3.651 local terms energy: -88.166592 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -18.606 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -251.253202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.253202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.646769 (E_RNA) where: Base-Base interactions energy: -152.386 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.274 local terms energy: -98.987518 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -19.269 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -211.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.277984 (E_RNA) where: Base-Base interactions energy: -131.797 where: short stacking energy: -56.687 Base-Backbone interact. energy: -0.773 local terms energy: -79.708194 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -437.691867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.691867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710083 (E_RNA) where: Base-Base interactions energy: -283.204 where: short stacking energy: -123.586 Base-Backbone interact. energy: 0.564 local terms energy: -155.069995 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -403.894434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017576 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.142 local terms energy: -136.457545 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.353 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -374.467097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.467097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.559579 (E_RNA) where: Base-Base interactions energy: -259.998 where: short stacking energy: -100.136 Base-Backbone interact. energy: -1.547 local terms energy: -113.014666 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -397.726463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.726463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.053575 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -102.709 Base-Backbone interact. energy: -1.909 local terms energy: -132.260762 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -352.859475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.859475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.919847 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -100.338 Base-Backbone interact. energy: 0.033 local terms energy: -117.586483 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -336.228264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.764254 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.899 local terms energy: -120.298475 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -316.079841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.079841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.149994 (E_RNA) where: Base-Base interactions energy: -203.539 where: short stacking energy: -95.759 Base-Backbone interact. energy: -1.236 local terms energy: -111.374885 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -29.445 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -268.304321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.304321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.416700 (E_RNA) where: Base-Base interactions energy: -172.553 where: short stacking energy: -75.334 Base-Backbone interact. energy: 0.701 local terms energy: -96.563811 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -16.386 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -258.566245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.566245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.643538 (E_RNA) where: Base-Base interactions energy: -161.510 where: short stacking energy: -81.787 Base-Backbone interact. energy: -1.070 local terms energy: -96.062837 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -12.951 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -247.152794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.152794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.255352 (E_RNA) where: Base-Base interactions energy: -151.108 where: short stacking energy: -62.655 Base-Backbone interact. energy: -1.256 local terms energy: -94.890444 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -11.428 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -427.015560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.090094 (E_RNA) where: Base-Base interactions energy: -289.473 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.009 local terms energy: -137.608545 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -411.164437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.760923 (E_RNA) where: Base-Base interactions energy: -281.538 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.611 local terms energy: -129.612427 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -36.281 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: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -412.478788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.478788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.557278 (E_RNA) where: Base-Base interactions energy: -269.667 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.650 local terms energy: -142.239791 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -39.581 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -374.927050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.927050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998646 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -104.744 Base-Backbone interact. energy: 0.848 local terms energy: -123.320466 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -28.161 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -376.873531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.915353 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.092 local terms energy: -118.588705 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -354.956992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.956992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.011300 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -94.330 Base-Backbone interact. energy: -1.412 local terms energy: -124.361716 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.237 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -298.797927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.797927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.006044 (E_RNA) where: Base-Base interactions energy: -206.343 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.153 local terms energy: -92.510287 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -241.146057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.146057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.392869 (E_RNA) where: Base-Base interactions energy: -148.924 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.306 local terms energy: -92.163333 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -10.232 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -248.607236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.607236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.639674 (E_RNA) where: Base-Base interactions energy: -151.931 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.162 local terms energy: -96.546747 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -8.500 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -224.091475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.091475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.382913 (E_RNA) where: Base-Base interactions energy: -147.060 where: short stacking energy: -62.706 Base-Backbone interact. energy: 1.319 local terms energy: -78.641893 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -1.076 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -423.085938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.085938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.120271 (E_RNA) where: Base-Base interactions energy: -286.358 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.209 local terms energy: -136.552860 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -420.992280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.992280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.011851 (E_RNA) where: Base-Base interactions energy: -287.208 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.360 local terms energy: -133.443657 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -40.370 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: 375 Temperature: 1.000000 Total energy: -401.831891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.831891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.075872 (E_RNA) where: Base-Base interactions energy: -271.530 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.598 local terms energy: -129.948847 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -365.761299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.761299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.870061 (E_RNA) where: Base-Base interactions energy: -238.660 where: short stacking energy: -97.921 Base-Backbone interact. energy: -1.410 local terms energy: -125.800093 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -31.023 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -391.205763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.205763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.205763 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.083 local terms energy: -133.122182 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -352.805450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.805450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.805450 (E_RNA) where: Base-Base interactions energy: -236.353 where: short stacking energy: -105.438 Base-Backbone interact. energy: 0.227 local terms energy: -116.679122 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -306.878495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.878495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.922126 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -92.128 Base-Backbone interact. energy: 1.107 local terms energy: -107.125383 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -244.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.663782 (E_RNA) where: Base-Base interactions energy: -150.936 where: short stacking energy: -72.368 Base-Backbone interact. energy: -1.227 local terms energy: -92.500415 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -12.046 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -231.497235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.497235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.873779 (E_RNA) where: Base-Base interactions energy: -128.036 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.281 local terms energy: -103.556400 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -13.112 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -185.760924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.760924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.036861 (E_RNA) where: Base-Base interactions energy: -117.704 where: short stacking energy: -49.605 Base-Backbone interact. energy: -0.301 local terms energy: -69.031492 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -1.863 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -431.320388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.320388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.329538 (E_RNA) where: Base-Base interactions energy: -284.845 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.554 local terms energy: -145.930185 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -424.623174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.720099 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -133.125 Base-Backbone interact. energy: 0.027 local terms energy: -140.388857 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.413 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: 376 Temperature: 1.000000 Total energy: -377.238341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.238341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.324931 (E_RNA) where: Base-Base interactions energy: -252.941 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.332 local terms energy: -124.051739 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -31.708 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -383.156176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.179502 (E_RNA) where: Base-Base interactions energy: -247.941 where: short stacking energy: -106.622 Base-Backbone interact. energy: 0.541 local terms energy: -135.779729 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -38.182 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -358.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.300882 (E_RNA) where: Base-Base interactions energy: -240.215 where: short stacking energy: -112.681 Base-Backbone interact. energy: 0.204 local terms energy: -118.290219 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -28.332 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -350.970750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.970750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.369007 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.456 local terms energy: -119.477507 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -22.614 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: 376 Temperature: 1.200000 Total energy: -295.677511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.677511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.842242 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.874 local terms energy: -110.677384 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.526 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -250.237307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.237307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.267628 (E_RNA) where: Base-Base interactions energy: -147.933 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.395 local terms energy: -101.938894 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -11.993 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -222.826201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.826201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179655 (E_RNA) where: Base-Base interactions energy: -142.052 where: short stacking energy: -60.658 Base-Backbone interact. energy: -1.085 local terms energy: -82.042785 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -8.994 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -200.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.545193 (E_RNA) where: Base-Base interactions energy: -111.439 where: short stacking energy: -49.689 Base-Backbone interact. energy: -0.647 local terms energy: -88.459758 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -434.758139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.758139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.898830 (E_RNA) where: Base-Base interactions energy: -287.433 where: short stacking energy: -128.146 Base-Backbone interact. energy: -1.250 local terms energy: -146.215565 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -35.443 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -423.689839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.689839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808617 (E_RNA) where: Base-Base interactions energy: -278.749 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.563 local terms energy: -144.497516 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -390.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.650017 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.526 local terms energy: -140.198951 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -31.388 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -380.517944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.517944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.517944 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -112.396 Base-Backbone interact. energy: -0.396 local terms energy: -122.373374 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: -0.000 (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: 377 Temperature: 1.100000 Total energy: -362.196939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.196939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271948 (E_RNA) where: Base-Base interactions energy: -238.533 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.791 local terms energy: -122.947784 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -27.221 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -356.946509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.946509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.018457 (E_RNA) where: Base-Base interactions energy: -242.966 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.086 local terms energy: -113.966554 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -26.814 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -278.196993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.196993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.203930 (E_RNA) where: Base-Base interactions energy: -181.286 where: short stacking energy: -71.055 Base-Backbone interact. energy: 1.889 local terms energy: -98.806876 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.275 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -250.610380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.610380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776465 (E_RNA) where: Base-Base interactions energy: -151.435 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.488 local terms energy: -99.853435 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -241.660082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.660082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.730968 (E_RNA) where: Base-Base interactions energy: -158.289 where: short stacking energy: -71.983 Base-Backbone interact. energy: 1.152 local terms energy: -84.594017 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -2.537 tors. eta vs tors. theta energy: -16.960 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: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -202.043861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.043861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.223462 (E_RNA) where: Base-Base interactions energy: -118.995 where: short stacking energy: -54.353 Base-Backbone interact. energy: -1.060 local terms energy: -87.168124 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -431.560700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.560700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.576886 (E_RNA) where: Base-Base interactions energy: -290.546 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.472 local terms energy: -140.559304 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -40.528 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: 378 Temperature: 0.950000 Total energy: -424.055810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.055810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.135709 (E_RNA) where: Base-Base interactions energy: -291.229 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.742 local terms energy: -132.164464 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -38.613 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -400.723792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.900483 (E_RNA) where: Base-Base interactions energy: -267.265 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.250 local terms energy: -133.385300 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -384.796829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.838690 (E_RNA) where: Base-Base interactions energy: -259.411 where: short stacking energy: -116.659 Base-Backbone interact. energy: -1.152 local terms energy: -124.275811 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -36.775 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -360.174097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.174097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.420142 (E_RNA) where: Base-Base interactions energy: -242.019 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.098 local terms energy: -118.302264 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -33.208 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -364.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.187765 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.131 local terms energy: -110.287580 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -328.184532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.184532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.193000 (E_RNA) where: Base-Base interactions energy: -227.447 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.154 local terms energy: -100.592003 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -18.755 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -232.751991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.751991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.797260 (E_RNA) where: Base-Base interactions energy: -144.188 where: short stacking energy: -76.315 Base-Backbone interact. energy: 0.805 local terms energy: -89.414347 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -8.960 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -241.044596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.044596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.396560 (E_RNA) where: Base-Base interactions energy: -155.482 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.409 local terms energy: -85.505561 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -9.765 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -183.400175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.400175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.483246 (E_RNA) where: Base-Base interactions energy: -115.304 where: short stacking energy: -46.994 Base-Backbone interact. energy: -1.304 local terms energy: -68.875898 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: 6.086 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -430.670799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.670799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979923 (E_RNA) where: Base-Base interactions energy: -279.937 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.606 local terms energy: -150.436839 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -421.464931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.464931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.644648 (E_RNA) where: Base-Base interactions energy: -281.906 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.125 local terms energy: -139.613568 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -38.316 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -392.008285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.008285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115720 (E_RNA) where: Base-Base interactions energy: -269.368 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.770 local terms energy: -121.977550 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -31.854 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: 379 Temperature: 1.050000 Total energy: -365.820225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.820225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.978953 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.709 local terms energy: -119.561494 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -33.520 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -370.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.677813 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.327 local terms energy: -129.027922 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -34.117 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -373.015460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373069 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.258 local terms energy: -128.912560 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -30.116 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -336.977135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.977135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.977135 (E_RNA) where: Base-Base interactions energy: -226.674 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.715 local terms energy: -109.587949 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -254.742037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.742037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.795074 (E_RNA) where: Base-Base interactions energy: -151.636 where: short stacking energy: -65.168 Base-Backbone interact. energy: -1.294 local terms energy: -101.864544 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -17.387 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -225.114377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.114377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.114377 (E_RNA) where: Base-Base interactions energy: -139.013 where: short stacking energy: -52.594 Base-Backbone interact. energy: -0.379 local terms energy: -85.722799 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -202.493471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.493471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.017461 (E_RNA) where: Base-Base interactions energy: -119.107 where: short stacking energy: -63.552 Base-Backbone interact. energy: 0.285 local terms energy: -84.195723 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -7.899 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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -426.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.365942 (E_RNA) where: Base-Base interactions energy: -278.783 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.746 local terms energy: -146.836156 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -411.041715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.041715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.066743 (E_RNA) where: Base-Base interactions energy: -274.865 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.892 local terms energy: -135.309895 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -394.754243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.754243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.754243 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.192 local terms energy: -136.482802 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -380.398942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.398942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.628312 (E_RNA) where: Base-Base interactions energy: -250.579 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.485 local terms energy: -129.564234 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -36.112 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -357.735045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.288077 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.276 local terms energy: -117.373528 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -30.644 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -366.235086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.235086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449726 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -111.979 Base-Backbone interact. energy: 1.325 local terms energy: -131.475630 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -330.931461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.931461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931461 (E_RNA) where: Base-Base interactions energy: -213.529 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.063 local terms energy: -117.339422 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -254.866537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.872388 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -65.360 Base-Backbone interact. energy: 1.119 local terms energy: -90.323126 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -5.578 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -198.493676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.525359 (E_RNA) where: Base-Base interactions energy: -111.692 where: short stacking energy: -52.757 Base-Backbone interact. energy: -0.735 local terms energy: -91.098252 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -222.715529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.101986 (E_RNA) where: Base-Base interactions energy: -128.723 where: short stacking energy: -56.170 Base-Backbone interact. energy: -0.301 local terms energy: -94.077522 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -1.765 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -428.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.579716 (E_RNA) where: Base-Base interactions energy: -283.529 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.379 local terms energy: -144.671920 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -403.187989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.187989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.204611 (E_RNA) where: Base-Base interactions energy: -259.510 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.242 local terms energy: -143.452607 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -38.291 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -382.327518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.472295 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -109.394 Base-Backbone interact. energy: -1.044 local terms energy: -125.267825 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -30.805 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: 381 Temperature: 1.050000 Total energy: -364.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.606036 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.119 local terms energy: -122.940147 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -31.222 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -369.576744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.576744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.577955 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.885 local terms energy: -121.513819 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -353.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.524420 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.897 local terms energy: -123.091817 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -341.668310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.668310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020510 (E_RNA) where: Base-Base interactions energy: -235.132 where: short stacking energy: -100.291 Base-Backbone interact. energy: 0.826 local terms energy: -107.714266 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -29.669 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -254.687686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.687686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.760733 (E_RNA) where: Base-Base interactions energy: -159.798 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.397 local terms energy: -94.565870 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -13.203 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -184.274400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.274400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.512154 (E_RNA) where: Base-Base interactions energy: -98.795 where: short stacking energy: -45.033 Base-Backbone interact. energy: -1.048 local terms energy: -85.669393 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: 4.165 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -227.189125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.189125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.272927 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.374 local terms energy: -96.636108 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -10.952 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: 382 Temperature: 0.900000 Total energy: -425.680464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.680464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.810664 (E_RNA) where: Base-Base interactions energy: -282.836 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.116 local terms energy: -142.858445 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -402.323356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.323356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.356319 (E_RNA) where: Base-Base interactions energy: -273.631 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.029 local terms energy: -128.696410 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -392.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.700516 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.173 local terms energy: -129.665506 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -31.805 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -376.892174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.892174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977862 (E_RNA) where: Base-Base interactions energy: -246.172 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.206 local terms energy: -130.599705 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -26.460 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -356.391968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.391968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.629170 (E_RNA) where: Base-Base interactions energy: -246.791 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.063 local terms energy: -109.775558 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -355.525513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.525513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.593486 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -92.701 Base-Backbone interact. energy: -1.042 local terms energy: -119.399487 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -335.767884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.767884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.771820 (E_RNA) where: Base-Base interactions energy: -214.973 where: short stacking energy: -93.709 Base-Backbone interact. energy: -1.706 local terms energy: -119.092055 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -254.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.093937 (E_RNA) where: Base-Base interactions energy: -155.875 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.429 local terms energy: -97.790130 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -17.522 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -222.899973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.899973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206895 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.414 local terms energy: -96.064037 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -10.088 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -221.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.862661 (E_RNA) where: Base-Base interactions energy: -122.922 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.672 local terms energy: -99.268299 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 1.686 (S_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: 383 Temperature: 0.900000 Total energy: -427.439166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.577200 (E_RNA) where: Base-Base interactions energy: -287.723 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.065 local terms energy: -139.789200 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -39.550 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -411.834469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.834469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.876033 (E_RNA) where: Base-Base interactions energy: -277.666 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.291 local terms energy: -133.918291 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -39.379 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: 383 Temperature: 1.000000 Total energy: -391.447217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.496077 (E_RNA) where: Base-Base interactions energy: -266.965 where: short stacking energy: -118.686 Base-Backbone interact. energy: 1.354 local terms energy: -125.884702 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -33.409 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -365.187527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.187527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.349945 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.370 local terms energy: -117.196163 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -27.296 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -358.635830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.635830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.743474 (E_RNA) where: Base-Base interactions energy: -229.944 where: short stacking energy: -92.764 Base-Backbone interact. energy: -0.711 local terms energy: -128.088279 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -25.300 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -351.654076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.654076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.654076 (E_RNA) where: Base-Base interactions energy: -240.863 where: short stacking energy: -99.815 Base-Backbone interact. energy: -1.286 local terms energy: -109.505443 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -321.974944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.120136 (E_RNA) where: Base-Base interactions energy: -209.600 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.232 local terms energy: -112.288025 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -17.887 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -246.079599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.649499 (E_RNA) where: Base-Base interactions energy: -156.622 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.422 local terms energy: -89.606261 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -11.471 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -234.790358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.790358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.823435 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.548 local terms energy: -88.951268 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -9.079 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -205.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.554525 (E_RNA) where: Base-Base interactions energy: -115.545 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.916 local terms energy: -89.093384 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -427.033699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.222107 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.012 local terms energy: -140.166388 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.252 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -426.762650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.762650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.932875 (E_RNA) where: Base-Base interactions energy: -282.769 where: short stacking energy: -128.286 Base-Backbone interact. energy: 0.250 local terms energy: -144.413842 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -397.992348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.992348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.070326 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.032 local terms energy: -132.475118 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -388.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.632928 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.726 local terms energy: -124.569859 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -32.409 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -370.522645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.522645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.546079 (E_RNA) where: Base-Base interactions energy: -250.445 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.485 local terms energy: -119.616588 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -28.741 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -361.122577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.122577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.178298 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.638 local terms energy: -126.625405 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -30.224 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -256.207098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.207098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230470 (E_RNA) where: Base-Base interactions energy: -159.585 where: short stacking energy: -76.015 Base-Backbone interact. energy: -1.327 local terms energy: -95.319188 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -7.068 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: 384 Temperature: 1.250000 Total energy: -326.141708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.141708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.217964 (E_RNA) where: Base-Base interactions energy: -204.906 where: short stacking energy: -84.064 Base-Backbone interact. energy: 0.880 local terms energy: -122.192821 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -27.142 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -255.897160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.897160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.935376 (E_RNA) where: Base-Base interactions energy: -156.057 where: short stacking energy: -60.555 Base-Backbone interact. energy: -1.124 local terms energy: -98.753867 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -12.520 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -212.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.493766 (E_RNA) where: Base-Base interactions energy: -131.936 where: short stacking energy: -52.933 Base-Backbone interact. energy: 0.160 local terms energy: -80.717920 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -0.019 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -432.415491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.415491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.415491 (E_RNA) where: Base-Base interactions energy: -294.381 where: short stacking energy: -130.458 Base-Backbone interact. energy: 0.481 local terms energy: -138.515941 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -403.095052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.095052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.144944 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.369 local terms energy: -143.751757 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -408.405149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.562847 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -114.929 Base-Backbone interact. energy: -2.853 local terms energy: -128.537762 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -32.191 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -397.007969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.007969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.073964 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.309 local terms energy: -138.339874 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -37.563 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: 385 Temperature: 1.100000 Total energy: -369.490744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.490744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.811099 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.685 local terms energy: -123.299843 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -380.799320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.799320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.880991 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.981 local terms energy: -125.413217 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -254.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.634277 (E_RNA) where: Base-Base interactions energy: -161.572 where: short stacking energy: -77.983 Base-Backbone interact. energy: -1.404 local terms energy: -93.658304 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 2.253 (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: 385 Temperature: 1.250000 Total energy: -281.192827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.310764 (E_RNA) where: Base-Base interactions energy: -185.856 where: short stacking energy: -68.607 Base-Backbone interact. energy: 0.111 local terms energy: -95.566110 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -18.903 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -256.606770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.606770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.621706 (E_RNA) where: Base-Base interactions energy: -167.363 where: short stacking energy: -68.076 Base-Backbone interact. energy: -1.109 local terms energy: -88.149814 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -7.876 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -199.667535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.667535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.795633 (E_RNA) where: Base-Base interactions energy: -116.786 where: short stacking energy: -46.937 Base-Backbone interact. energy: -0.324 local terms energy: -82.685548 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -5.117 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -422.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.245238 (E_RNA) where: Base-Base interactions energy: -284.789 where: short stacking energy: -115.692 Base-Backbone interact. energy: -1.144 local terms energy: -136.312235 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -372.281774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.281774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.457569 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -102.092 Base-Backbone interact. energy: -1.478 local terms energy: -126.661599 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -397.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.581613 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.677 local terms energy: -133.514855 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -32.811 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -396.935972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.935972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988634 (E_RNA) where: Base-Base interactions energy: -261.183 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.169 local terms energy: -135.637030 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -37.313 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -383.088357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.088357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089538 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.095 local terms energy: -124.082777 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.401 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -352.813764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.813764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.881471 (E_RNA) where: Base-Base interactions energy: -228.809 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.241 local terms energy: -123.830667 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -294.696407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.696407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.719241 (E_RNA) where: Base-Base interactions energy: -184.963 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.039 local terms energy: -109.717041 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -18.814 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -272.304413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.919542 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -63.564 Base-Backbone interact. energy: 0.530 local terms energy: -85.495626 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -225.000217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.000217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012174 (E_RNA) where: Base-Base interactions energy: -130.938 where: short stacking energy: -57.542 Base-Backbone interact. energy: 0.420 local terms energy: -94.494788 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -9.029 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -227.150127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.150127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.159977 (E_RNA) where: Base-Base interactions energy: -134.138 where: short stacking energy: -56.117 Base-Backbone interact. energy: -0.323 local terms energy: -92.698979 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -422.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.421953 (E_RNA) where: Base-Base interactions energy: -283.547 where: short stacking energy: -126.333 Base-Backbone interact. energy: -0.110 local terms energy: -138.764444 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -398.492526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.531882 (E_RNA) where: Base-Base interactions energy: -256.881 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.833 local terms energy: -139.817605 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -386.542261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.549164 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -118.854 Base-Backbone interact. energy: -0.185 local terms energy: -129.362601 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -36.137 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -386.232802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.354560 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -114.066 Base-Backbone interact. energy: -1.430 local terms energy: -127.820128 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -384.242954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.242954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.420751 (E_RNA) where: Base-Base interactions energy: -254.614 where: short stacking energy: -110.379 Base-Backbone interact. energy: -0.055 local terms energy: -129.751501 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -35.795 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -336.136220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.369032 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.121 local terms energy: -112.593815 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -309.165010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.310717 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.155 local terms energy: -104.042522 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -238.249760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.477707 (E_RNA) where: Base-Base interactions energy: -130.462 where: short stacking energy: -58.144 Base-Backbone interact. energy: 0.029 local terms energy: -108.045062 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -11.919 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -249.855608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.855608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.739574 (E_RNA) where: Base-Base interactions energy: -160.914 where: short stacking energy: -64.503 Base-Backbone interact. energy: 1.204 local terms energy: -91.029425 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -229.974420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.974420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.114825 (E_RNA) where: Base-Base interactions energy: -137.044 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.362 local terms energy: -92.708661 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -6.810 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -418.735354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.735354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.828465 (E_RNA) where: Base-Base interactions energy: -280.049 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.181 local terms energy: -138.598220 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -397.815838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.815838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.922496 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.127 local terms energy: -137.715653 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -39.846 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -392.853426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.853426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973003 (E_RNA) where: Base-Base interactions energy: -269.285 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.407 local terms energy: -123.281655 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -348.732722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.732722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.960879 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.367 local terms energy: -131.235221 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -25.676 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -328.238861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.238861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.238861 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -87.368 Base-Backbone interact. energy: 0.345 local terms energy: -112.597785 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -361.388429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.388429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.426379 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -114.946 Base-Backbone interact. energy: -0.240 local terms energy: -118.558437 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -309.548385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.548385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.588959 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.092 local terms energy: -109.933872 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -248.825264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.825264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.837179 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.239 local terms energy: -96.954663 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -9.960 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -290.292237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.292237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.462005 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.218 local terms energy: -97.108173 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -19.786 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -218.663702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.691861 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -53.332 Base-Backbone interact. energy: -2.396 local terms energy: -91.490393 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -428.102179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.102179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.102179 (E_RNA) where: Base-Base interactions energy: -288.092 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.693 local terms energy: -139.317360 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -37.050 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -396.568531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.568531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.655569 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.504 local terms energy: -133.875356 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -27.140 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -401.315265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.440879 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.003 local terms energy: -138.212009 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -36.511 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -385.598799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.598799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.626199 (E_RNA) where: Base-Base interactions energy: -253.046 where: short stacking energy: -102.096 Base-Backbone interact. energy: 2.537 local terms energy: -135.117807 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -346.697348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.697348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.791522 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -86.841 Base-Backbone interact. energy: -1.253 local terms energy: -117.335926 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -17.850 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: 389 Temperature: 1.150000 Total energy: -362.907784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.907784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994560 (E_RNA) where: Base-Base interactions energy: -246.977 where: short stacking energy: -102.369 Base-Backbone interact. energy: -0.244 local terms energy: -115.773523 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -32.563 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -290.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.416071 (E_RNA) where: Base-Base interactions energy: -178.388 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.199 local terms energy: -111.829246 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -279.327360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.327360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.353822 (E_RNA) where: Base-Base interactions energy: -162.291 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.405 local terms energy: -116.657814 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -20.184 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -228.003777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.003777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.039842 (E_RNA) where: Base-Base interactions energy: -129.720 where: short stacking energy: -63.668 Base-Backbone interact. energy: -1.442 local terms energy: -96.878467 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -12.682 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -224.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.472332 (E_RNA) where: Base-Base interactions energy: -126.560 where: short stacking energy: -50.555 Base-Backbone interact. energy: 0.295 local terms energy: -98.207448 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -11.243 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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -422.705483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.705483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.100752 (E_RNA) where: Base-Base interactions energy: -293.358 where: short stacking energy: -114.621 Base-Backbone interact. energy: -1.246 local terms energy: -128.496093 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -31.220 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: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -381.768532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.768532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003841 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.060 local terms energy: -133.730630 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -32.702 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -414.070386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.070386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519558 (E_RNA) where: Base-Base interactions energy: -276.148 where: short stacking energy: -123.412 Base-Backbone interact. energy: -1.067 local terms energy: -137.304120 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -378.057690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214595 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.422 local terms energy: -121.969568 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -360.625690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.625690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.228687 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.034 local terms energy: -124.648845 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -26.945 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -329.132606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.132606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.149147 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.127 local terms energy: -100.052326 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -22.381 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: 390 Temperature: 1.200000 Total energy: -300.027898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.027898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268226 (E_RNA) where: Base-Base interactions energy: -205.123 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.536 local terms energy: -94.608996 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -246.222964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.222964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.752493 (E_RNA) where: Base-Base interactions energy: -159.392 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.781 local terms energy: -86.579156 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -0.047 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -233.364776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.364776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.399745 (E_RNA) where: Base-Base interactions energy: -136.846 where: short stacking energy: -62.547 Base-Backbone interact. energy: 1.428 local terms energy: -97.981164 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -19.753 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -182.074916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.074916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.371524 (E_RNA) where: Base-Base interactions energy: -103.549 where: short stacking energy: -51.973 Base-Backbone interact. energy: 0.786 local terms energy: -80.608159 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -2.997 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -418.226819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.267480 (E_RNA) where: Base-Base interactions energy: -280.279 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.187 local terms energy: -137.801858 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -35.599 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -413.006242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.006242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.120329 (E_RNA) where: Base-Base interactions energy: -276.470 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.375 local terms energy: -136.275798 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -34.316 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -380.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.919660 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -111.948 Base-Backbone interact. energy: -0.383 local terms energy: -121.899688 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -359.916727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.916727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.941838 (E_RNA) where: Base-Base interactions energy: -231.674 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.292 local terms energy: -127.976581 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -27.121 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -384.264289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.264289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.327754 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.003 local terms energy: -129.005059 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -354.225148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.225148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265094 (E_RNA) where: Base-Base interactions energy: -225.190 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.748 local terms energy: -128.327327 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -329.264761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.264761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288999 (E_RNA) where: Base-Base interactions energy: -218.227 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.379 local terms energy: -110.683095 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -27.736 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -277.003576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.250449 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -74.864 Base-Backbone interact. energy: -0.233 local terms energy: -98.938637 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -13.074 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -229.344618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.344618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568483 (E_RNA) where: Base-Base interactions energy: -141.043 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.263 local terms energy: -88.262680 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -9.646 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -213.973611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.973611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.978954 (E_RNA) where: Base-Base interactions energy: -115.158 where: short stacking energy: -54.535 Base-Backbone interact. energy: 0.315 local terms energy: -99.135986 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -421.849472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.849472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.906079 (E_RNA) where: Base-Base interactions energy: -287.004 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.211 local terms energy: -134.690760 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -400.638626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.638626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.700225 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.102 local terms energy: -138.915136 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -37.212 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -365.061660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.114613 (E_RNA) where: Base-Base interactions energy: -242.625 where: short stacking energy: -103.832 Base-Backbone interact. energy: -0.591 local terms energy: -121.898181 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.220 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -383.417011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.417011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.507293 (E_RNA) where: Base-Base interactions energy: -249.597 where: short stacking energy: -103.233 Base-Backbone interact. energy: 1.015 local terms energy: -134.924778 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -31.562 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -379.208896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.230725 (E_RNA) where: Base-Base interactions energy: -250.860 where: short stacking energy: -104.426 Base-Backbone interact. energy: -1.037 local terms energy: -127.332851 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -39.486 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: 392 Temperature: 1.150000 Total energy: -349.437161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667939 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.135 local terms energy: -119.453198 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -332.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.231380 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -87.538 Base-Backbone interact. energy: 1.408 local terms energy: -119.063691 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -26.604 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: 392 Temperature: 1.250000 Total energy: -234.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.228184 (E_RNA) where: Base-Base interactions energy: -143.118 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.491 local terms energy: -90.618948 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.005 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -235.589995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.589995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.589995 (E_RNA) where: Base-Base interactions energy: -145.259 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.243 local terms energy: -90.087838 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -218.832308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.080793 (E_RNA) where: Base-Base interactions energy: -121.221 where: short stacking energy: -50.378 Base-Backbone interact. energy: 0.220 local terms energy: -98.080023 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -421.759848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.759848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.759848 (E_RNA) where: Base-Base interactions energy: -284.383 where: short stacking energy: -127.761 Base-Backbone interact. energy: -1.046 local terms energy: -136.331502 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -415.118934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.118934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.134068 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.675 local terms energy: -138.690818 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -389.698952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.698952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.698952 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.210 local terms energy: -124.514742 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -393.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.109092 (E_RNA) where: Base-Base interactions energy: -268.314 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.480 local terms energy: -125.316013 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -36.789 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -341.294202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.294202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.355580 (E_RNA) where: Base-Base interactions energy: -227.199 where: short stacking energy: -96.164 Base-Backbone interact. energy: 0.193 local terms energy: -114.349153 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -340.311003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.311003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.332671 (E_RNA) where: Base-Base interactions energy: -212.803 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.036 local terms energy: -127.494240 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.875 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -306.340972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.340972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.608929 (E_RNA) where: Base-Base interactions energy: -189.999 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.020 local terms energy: -116.590670 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -245.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.475840 (E_RNA) where: Base-Base interactions energy: -150.294 where: short stacking energy: -63.338 Base-Backbone interact. energy: 2.186 local terms energy: -97.367492 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -11.815 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -237.786715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.786715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053653 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -55.944 Base-Backbone interact. energy: -1.867 local terms energy: -86.277604 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -10.421 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -216.858653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.993278 (E_RNA) where: Base-Base interactions energy: -128.505 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.335 local terms energy: -88.152917 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -424.384484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.384484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.384484 (E_RNA) where: Base-Base interactions energy: -285.575 where: short stacking energy: -121.245 Base-Backbone interact. energy: -1.025 local terms energy: -137.785289 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -432.106105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.106105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.135473 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.175 local terms energy: -142.909100 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -34.221 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -384.515173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.515173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543154 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -108.855 Base-Backbone interact. energy: 0.144 local terms energy: -129.353245 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -27.432 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: 394 Temperature: 1.050000 Total energy: -406.397780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.397780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.453535 (E_RNA) where: Base-Base interactions energy: -277.927 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.845 local terms energy: -127.681364 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.702 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -365.342460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.342460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.374993 (E_RNA) where: Base-Base interactions energy: -246.270 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.380 local terms energy: -118.724961 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -30.174 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -330.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931160 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.233 local terms energy: -107.424805 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -19.893 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -322.399009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.399009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.399009 (E_RNA) where: Base-Base interactions energy: -218.002 where: short stacking energy: -95.036 Base-Backbone interact. energy: -0.154 local terms energy: -104.242640 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.250000 Total energy: -275.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.356529 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -72.523 Base-Backbone interact. energy: 0.098 local terms energy: -104.096085 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -15.956 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -209.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.615054 (E_RNA) where: Base-Base interactions energy: -122.598 where: short stacking energy: -45.775 Base-Backbone interact. energy: -0.096 local terms energy: -87.921101 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -224.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.360226 (E_RNA) where: Base-Base interactions energy: -140.296 where: short stacking energy: -52.901 Base-Backbone interact. energy: -1.342 local terms energy: -82.722507 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -423.932605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.932605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.972004 (E_RNA) where: Base-Base interactions energy: -292.106 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.567 local terms energy: -131.298473 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -31.732 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: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -407.066288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.066288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.099575 (E_RNA) where: Base-Base interactions energy: -273.134 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.339 local terms energy: -133.627265 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.551 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -411.355121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.355121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.609372 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.675 local terms energy: -137.714784 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -389.959211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.210219 (E_RNA) where: Base-Base interactions energy: -271.652 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.420 local terms energy: -118.137886 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -33.199 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: 395 Temperature: 1.100000 Total energy: -356.371333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.371333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.478544 (E_RNA) where: Base-Base interactions energy: -241.378 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.703 local terms energy: -114.397284 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -344.149745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.149745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.185502 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.282 local terms energy: -120.326525 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -26.093 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -296.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054881 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -84.537 Base-Backbone interact. energy: 0.863 local terms energy: -100.881604 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -18.910 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -291.452554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.452554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.633170 (E_RNA) where: Base-Base interactions energy: -195.295 where: short stacking energy: -81.931 Base-Backbone interact. energy: -0.446 local terms energy: -95.891670 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -17.263 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -194.875666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.875666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.936029 (E_RNA) where: Base-Base interactions energy: -112.126 where: short stacking energy: -44.310 Base-Backbone interact. energy: -0.370 local terms energy: -84.439369 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -208.445487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.445487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939439 (E_RNA) where: Base-Base interactions energy: -114.216 where: short stacking energy: -52.203 Base-Backbone interact. energy: 0.250 local terms energy: -94.973239 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -429.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.120934 (E_RNA) where: Base-Base interactions energy: -275.290 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.019 local terms energy: -153.811767 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -414.260295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.260295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.341557 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -118.829 Base-Backbone interact. energy: -1.907 local terms energy: -142.770222 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.139 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -391.497161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.497161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811790 (E_RNA) where: Base-Base interactions energy: -265.087 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.104 local terms energy: -126.620574 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -395.001430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.095286 (E_RNA) where: Base-Base interactions energy: -262.677 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.196 local terms energy: -132.222531 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -35.176 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -393.735989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.735989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.937543 (E_RNA) where: Base-Base interactions energy: -262.636 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.842 local terms energy: -130.460438 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.501 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -361.471716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.471716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475552 (E_RNA) where: Base-Base interactions energy: -237.970 where: short stacking energy: -104.163 Base-Backbone interact. energy: 0.502 local terms energy: -124.007737 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -24.623 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -288.665249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.665249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.765559 (E_RNA) where: Base-Base interactions energy: -181.952 where: short stacking energy: -81.856 Base-Backbone interact. energy: 1.643 local terms energy: -108.456697 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -294.507952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.507952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.734174 (E_RNA) where: Base-Base interactions energy: -187.945 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.063 local terms energy: -106.726785 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -20.856 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -214.653364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.695412 (E_RNA) where: Base-Base interactions energy: -127.960 where: short stacking energy: -57.798 Base-Backbone interact. energy: -1.728 local terms energy: -85.007547 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -8.321 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -189.600287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.600287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.326991 (E_RNA) where: Base-Base interactions energy: -103.891 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.724 local terms energy: -85.711991 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -6.600 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -431.291591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.291591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.291591 (E_RNA) where: Base-Base interactions energy: -289.811 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.232 local terms energy: -141.248701 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 0.950000 Total energy: -420.531967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.531967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.760569 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.822 local terms energy: -135.587344 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -38.106 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -397.568352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.568352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.608855 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -107.940 Base-Backbone interact. energy: -1.257 local terms energy: -136.781116 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -371.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345660 (E_RNA) where: Base-Base interactions energy: -246.444 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.296 local terms energy: -124.605929 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -26.890 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -384.992017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.992017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.992017 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.183 local terms energy: -111.834370 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: -0.000 (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: 397 Temperature: 1.150000 Total energy: -345.973197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.244362 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -106.217 Base-Backbone interact. energy: 0.654 local terms energy: -109.615528 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -280.170052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.170052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.190237 (E_RNA) where: Base-Base interactions energy: -184.609 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.606 local terms energy: -94.975878 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -7.930 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -275.899175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.899175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.988654 (E_RNA) where: Base-Base interactions energy: -167.129 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.830 local terms energy: -108.029835 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -20.307 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -235.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.084444 (E_RNA) where: Base-Base interactions energy: -140.481 where: short stacking energy: -64.110 Base-Backbone interact. energy: 1.681 local terms energy: -96.284109 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -8.655 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -200.800136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.800136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.938753 (E_RNA) where: Base-Base interactions energy: -116.498 where: short stacking energy: -52.316 Base-Backbone interact. energy: 2.714 local terms energy: -87.154625 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -9.518 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: 398 Temperature: 0.900000 Total energy: -411.814349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.814349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.835338 (E_RNA) where: Base-Base interactions energy: -270.813 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.422 local terms energy: -140.600570 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -414.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.617915 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.770 local terms energy: -136.244600 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -402.025825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.025825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.177183 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -111.597 Base-Backbone interact. energy: 0.445 local terms energy: -141.277665 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -33.816 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -384.642797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769433 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -109.038 Base-Backbone interact. energy: 0.892 local terms energy: -119.775325 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -391.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.681422 (E_RNA) where: Base-Base interactions energy: -267.248 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.117 local terms energy: -124.316808 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -33.313 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -340.787264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.787264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.841917 (E_RNA) where: Base-Base interactions energy: -224.996 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.789 local terms energy: -115.057810 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -246.276532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.276532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.358400 (E_RNA) where: Base-Base interactions energy: -155.963 where: short stacking energy: -63.367 Base-Backbone interact. energy: -1.760 local terms energy: -88.635434 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -13.508 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -309.918712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.281526 (E_RNA) where: Base-Base interactions energy: -193.766 where: short stacking energy: -79.034 Base-Backbone interact. energy: 0.578 local terms energy: -117.092839 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -22.403 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: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -231.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.768321 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.497 local terms energy: -86.124578 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -11.789 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -220.168881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.168881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119294 (E_RNA) where: Base-Base interactions energy: -129.238 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.140 local terms energy: -92.740704 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -6.453 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -429.186903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.186903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.287703 (E_RNA) where: Base-Base interactions energy: -289.314 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.433 local terms energy: -139.540578 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -36.563 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -414.707748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.707748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.907627 (E_RNA) where: Base-Base interactions energy: -282.606 where: short stacking energy: -108.803 Base-Backbone interact. energy: -0.539 local terms energy: -131.762366 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.904 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: 399 Temperature: 1.000000 Total energy: -414.247988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.247988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.255879 (E_RNA) where: Base-Base interactions energy: -281.571 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.004 local terms energy: -132.680713 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -39.974 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -416.544751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.544751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.629727 (E_RNA) where: Base-Base interactions energy: -289.769 where: short stacking energy: -128.445 Base-Backbone interact. energy: -0.153 local terms energy: -126.707545 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -41.912 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: 399 Temperature: 1.100000 Total energy: -367.992056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.992056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.023921 (E_RNA) where: Base-Base interactions energy: -253.040 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.031 local terms energy: -114.952550 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -26.758 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -356.752354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.752354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.752354 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.178 local terms energy: -112.942737 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -270.384549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479237 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -75.003 Base-Backbone interact. energy: -1.826 local terms energy: -90.404486 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -9.370 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -269.707792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.707792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.947209 (E_RNA) where: Base-Base interactions energy: -167.362 where: short stacking energy: -64.470 Base-Backbone interact. energy: -0.625 local terms energy: -104.960745 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -240.276405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.276405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.732490 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -67.278 Base-Backbone interact. energy: 0.075 local terms energy: -84.684713 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -10.375 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -211.434455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.434455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.451251 (E_RNA) where: Base-Base interactions energy: -121.354 where: short stacking energy: -41.374 Base-Backbone interact. energy: -1.842 local terms energy: -88.254939 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -7.446 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -428.904208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.904208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.000817 (E_RNA) where: Base-Base interactions energy: -293.633 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.423 local terms energy: -134.944972 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.599 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -417.425362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.425362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.471771 (E_RNA) where: Base-Base interactions energy: -276.324 where: short stacking energy: -110.544 Base-Backbone interact. energy: -1.845 local terms energy: -139.303045 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -422.972147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.972147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029351 (E_RNA) where: Base-Base interactions energy: -288.194 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.732 local terms energy: -134.102736 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -39.027 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -383.352906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.649852 (E_RNA) where: Base-Base interactions energy: -247.566 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.465 local terms energy: -135.618666 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -32.779 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: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -366.894811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.110822 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -102.210 Base-Backbone interact. energy: -0.231 local terms energy: -119.103872 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -356.185587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.226776 (E_RNA) where: Base-Base interactions energy: -250.025 where: short stacking energy: -92.622 Base-Backbone interact. energy: -0.589 local terms energy: -105.612069 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -281.721390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.721390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.912065 (E_RNA) where: Base-Base interactions energy: -183.858 where: short stacking energy: -78.618 Base-Backbone interact. energy: -1.251 local terms energy: -96.803207 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -270.299862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.299862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.451973 (E_RNA) where: Base-Base interactions energy: -164.582 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.829 local terms energy: -108.040949 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -235.661550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.661550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.710190 (E_RNA) where: Base-Base interactions energy: -137.934 where: short stacking energy: -47.962 Base-Backbone interact. energy: -1.799 local terms energy: -95.977132 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: 0.148 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -233.723190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.723190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.755300 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.494 local terms energy: -81.251550 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -420.777533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.777533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.832076 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.230 local terms energy: -145.940786 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -419.897646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.897646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.980856 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.855 local terms energy: -146.062864 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -41.568 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -416.667502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.667502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.728143 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.769 local terms energy: -133.522955 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -34.267 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: 401 Temperature: 1.050000 Total energy: -380.045180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.045180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046711 (E_RNA) where: Base-Base interactions energy: -250.221 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.037 local terms energy: -129.788510 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -35.210 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -351.042032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.042032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319869 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -101.297 Base-Backbone interact. energy: -0.394 local terms energy: -114.098606 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -24.701 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: 401 Temperature: 1.150000 Total energy: -371.771888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.771888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.197750 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -106.725 Base-Backbone interact. energy: -0.213 local terms energy: -121.770585 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -33.772 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: 401 Temperature: 1.200000 Total energy: -274.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.111518 (E_RNA) where: Base-Base interactions energy: -171.376 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.316 local terms energy: -102.419802 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -264.529794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.665484 (E_RNA) where: Base-Base interactions energy: -165.703 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.320 local terms energy: -98.643078 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -14.609 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -238.525027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.525027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.823723 (E_RNA) where: Base-Base interactions energy: -138.820 where: short stacking energy: -61.263 Base-Backbone interact. energy: -0.072 local terms energy: -101.930897 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -203.333140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.333140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.572608 (E_RNA) where: Base-Base interactions energy: -109.837 where: short stacking energy: -52.372 Base-Backbone interact. energy: 0.009 local terms energy: -93.745019 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -422.982755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.982755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.033295 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.868 local terms energy: -141.853265 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -411.416097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.416097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.589622 (E_RNA) where: Base-Base interactions energy: -275.383 where: short stacking energy: -123.700 Base-Backbone interact. energy: -0.896 local terms energy: -135.310460 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -418.095699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.095699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.120353 (E_RNA) where: Base-Base interactions energy: -285.990 where: short stacking energy: -111.663 Base-Backbone interact. energy: 3.772 local terms energy: -135.902418 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -376.915044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.915044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.066414 (E_RNA) where: Base-Base interactions energy: -244.372 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.126 local terms energy: -132.567784 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -36.605 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -397.398975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.398975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818743 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.139 local terms energy: -136.735136 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -35.146 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -347.933950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.933950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308620 (E_RNA) where: Base-Base interactions energy: -235.633 where: short stacking energy: -87.369 Base-Backbone interact. energy: -1.127 local terms energy: -111.548378 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -270.024334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.024334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.032167 (E_RNA) where: Base-Base interactions energy: -172.309 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.666 local terms energy: -97.056752 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -13.388 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -265.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.979153 (E_RNA) where: Base-Base interactions energy: -166.463 where: short stacking energy: -73.147 Base-Backbone interact. energy: 0.954 local terms energy: -100.469867 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -12.608 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -221.396927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.396927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.454639 (E_RNA) where: Base-Base interactions energy: -132.035 where: short stacking energy: -58.839 Base-Backbone interact. energy: -0.683 local terms energy: -88.737414 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -11.114 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: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -234.515976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.515976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.321589 (E_RNA) where: Base-Base interactions energy: -145.235 where: short stacking energy: -69.659 Base-Backbone interact. energy: -0.989 local terms energy: -92.097171 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -422.195044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.195044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195044 (E_RNA) where: Base-Base interactions energy: -287.966 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.230 local terms energy: -133.999690 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -418.117023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.117023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.230529 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -116.040 Base-Backbone interact. energy: 1.411 local terms energy: -141.653429 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -410.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.675352 (E_RNA) where: Base-Base interactions energy: -275.615 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.215 local terms energy: -134.844667 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -33.358 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -359.523215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.523215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.540239 (E_RNA) where: Base-Base interactions energy: -236.911 where: short stacking energy: -86.230 Base-Backbone interact. energy: -1.171 local terms energy: -121.457992 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -25.182 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -378.372123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.416928 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.602 local terms energy: -125.498022 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -30.811 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -365.525314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.525314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681005 (E_RNA) where: Base-Base interactions energy: -242.939 where: short stacking energy: -113.313 Base-Backbone interact. energy: 1.203 local terms energy: -123.945377 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -32.705 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -261.710331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.710331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.019155 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.094 local terms energy: -104.028419 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -240.636882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.636882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668105 (E_RNA) where: Base-Base interactions energy: -147.346 where: short stacking energy: -67.067 Base-Backbone interact. energy: 1.396 local terms energy: -97.718132 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -241.691525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.691525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.785243 (E_RNA) where: Base-Base interactions energy: -138.977 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.249 local terms energy: -102.559461 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -9.703 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -216.391414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.391414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.433595 (E_RNA) where: Base-Base interactions energy: -124.486 where: short stacking energy: -49.098 Base-Backbone interact. energy: 1.112 local terms energy: -93.059267 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -427.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.150029 (E_RNA) where: Base-Base interactions energy: -297.814 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.126 local terms energy: -129.209803 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -33.914 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -412.384415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.384415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.402118 (E_RNA) where: Base-Base interactions energy: -273.853 where: short stacking energy: -128.000 Base-Backbone interact. energy: -1.028 local terms energy: -137.521862 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -398.109134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.109134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.114404 (E_RNA) where: Base-Base interactions energy: -265.832 where: short stacking energy: -91.620 Base-Backbone interact. energy: 0.779 local terms energy: -133.062197 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -31.081 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -362.258312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.258312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.801872 (E_RNA) where: Base-Base interactions energy: -241.690 where: short stacking energy: -100.591 Base-Backbone interact. energy: 0.140 local terms energy: -121.251949 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.828507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.828507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.897318 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -91.744 Base-Backbone interact. energy: -1.055 local terms energy: -131.555709 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -365.119584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.119584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.119584 (E_RNA) where: Base-Base interactions energy: -240.387 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.009 local terms energy: -124.723490 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -31.615 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -296.427061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.767934 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -94.900 Base-Backbone interact. energy: 0.368 local terms energy: -108.355874 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -221.400585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.410324 (E_RNA) where: Base-Base interactions energy: -130.891 where: short stacking energy: -71.325 Base-Backbone interact. energy: 0.640 local terms energy: -97.159299 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -247.643963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.801067 (E_RNA) where: Base-Base interactions energy: -158.512 where: short stacking energy: -59.772 Base-Backbone interact. energy: 1.411 local terms energy: -90.700043 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -5.804 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -231.251587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.251587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.795730 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -64.258 Base-Backbone interact. energy: 1.689 local terms energy: -84.242689 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -437.707081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.707081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.707081 (E_RNA) where: Base-Base interactions energy: -293.831 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.422 local terms energy: -143.454434 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -34.926 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -419.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025538 (E_RNA) where: Base-Base interactions energy: -281.156 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.409 local terms energy: -138.459928 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -395.988678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.988678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.055481 (E_RNA) where: Base-Base interactions energy: -266.462 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.629 local terms energy: -128.964626 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -376.802554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.802554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.802554 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.035 local terms energy: -139.273521 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.100000 Total energy: -364.794097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.794097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.973783 (E_RNA) where: Base-Base interactions energy: -232.110 where: short stacking energy: -106.574 Base-Backbone interact. energy: -1.124 local terms energy: -131.739540 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -28.671 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -364.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.224994 (E_RNA) where: Base-Base interactions energy: -249.155 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.138 local terms energy: -114.931648 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -265.352757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.352757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.467408 (E_RNA) where: Base-Base interactions energy: -147.435 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.197 local terms energy: -117.835694 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -258.480823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.480823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.514759 (E_RNA) where: Base-Base interactions energy: -173.755 where: short stacking energy: -73.900 Base-Backbone interact. energy: 0.335 local terms energy: -85.094853 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -11.639 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -244.286615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.286615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.307959 (E_RNA) where: Base-Base interactions energy: -141.008 where: short stacking energy: -66.907 Base-Backbone interact. energy: -1.160 local terms energy: -102.139592 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -17.337 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -207.326388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417293 (E_RNA) where: Base-Base interactions energy: -138.616 where: short stacking energy: -48.529 Base-Backbone interact. energy: 0.762 local terms energy: -69.563861 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -3.197 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -433.243836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.388583 (E_RNA) where: Base-Base interactions energy: -291.454 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.118 local terms energy: -141.816589 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -409.307426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.307426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417828 (E_RNA) where: Base-Base interactions energy: -279.006 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.057 local terms energy: -130.354843 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -361.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.009701 (E_RNA) where: Base-Base interactions energy: -236.749 where: short stacking energy: -85.894 Base-Backbone interact. energy: -0.203 local terms energy: -125.058070 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -392.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.878518 (E_RNA) where: Base-Base interactions energy: -265.653 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.145 local terms energy: -127.081138 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -356.304699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.304699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.367794 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.047 local terms energy: -126.362756 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -27.127 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -367.652731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.799700 (E_RNA) where: Base-Base interactions energy: -241.524 where: short stacking energy: -96.860 Base-Backbone interact. energy: -1.863 local terms energy: -124.413484 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -25.973 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -272.039991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.039991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.179182 (E_RNA) where: Base-Base interactions energy: -173.981 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.569 local terms energy: -97.629371 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -270.988215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.988215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.129743 (E_RNA) where: Base-Base interactions energy: -165.100 where: short stacking energy: -85.660 Base-Backbone interact. energy: 0.805 local terms energy: -106.834781 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -26.443 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -213.097554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.097554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.647581 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -57.041 Base-Backbone interact. energy: -2.503 local terms energy: -84.808392 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -201.334014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334014 (E_RNA) where: Base-Base interactions energy: -112.689 where: short stacking energy: -49.107 Base-Backbone interact. energy: 0.643 local terms energy: -89.288632 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -421.085401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.085401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.085401 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -114.971 Base-Backbone interact. energy: -1.682 local terms energy: -125.417270 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: -0.000 (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: 407 Temperature: 0.950000 Total energy: -413.670877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.670877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.916915 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -126.879 Base-Backbone interact. energy: -1.036 local terms energy: -134.883875 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -363.385378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.385378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.466511 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -91.586 Base-Backbone interact. energy: -0.125 local terms energy: -119.947581 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -22.370 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -395.199370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.199370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260025 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -108.516 Base-Backbone interact. energy: -1.151 local terms energy: -130.297422 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -30.220 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -370.342130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.398031 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -110.959 Base-Backbone interact. energy: -1.081 local terms energy: -118.032938 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -347.593273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.593273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.938751 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -102.592 Base-Backbone interact. energy: 0.041 local terms energy: -111.640673 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -26.236 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -296.624486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.624486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.638981 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.145 local terms energy: -106.167941 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -264.993173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.993173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050736 (E_RNA) where: Base-Base interactions energy: -158.644 where: short stacking energy: -67.983 Base-Backbone interact. energy: 3.376 local terms energy: -109.783326 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -216.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.857542 (E_RNA) where: Base-Base interactions energy: -125.531 where: short stacking energy: -57.230 Base-Backbone interact. energy: 0.157 local terms energy: -91.483314 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -11.361 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -220.533932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.533932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.578161 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -56.326 Base-Backbone interact. energy: -1.901 local terms energy: -92.385094 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -12.053 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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -434.134745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.134745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.437807 (E_RNA) where: Base-Base interactions energy: -300.944 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.011 local terms energy: -133.482760 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -36.090 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -404.675691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.675691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.022593 (E_RNA) where: Base-Base interactions energy: -268.186 where: short stacking energy: -118.439 Base-Backbone interact. energy: 0.360 local terms energy: -137.196916 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.386 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -393.809183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.066657 (E_RNA) where: Base-Base interactions energy: -255.805 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.242 local terms energy: -138.019017 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -390.684085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.684085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.724054 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -118.340 Base-Backbone interact. energy: 0.314 local terms energy: -130.217164 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -361.073036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.073036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.084718 (E_RNA) where: Base-Base interactions energy: -237.682 where: short stacking energy: -100.331 Base-Backbone interact. energy: -0.390 local terms energy: -123.012123 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -354.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834903 (E_RNA) where: Base-Base interactions energy: -227.242 where: short stacking energy: -96.103 Base-Backbone interact. energy: -1.621 local terms energy: -125.972344 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -272.530814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.530814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.850021 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.468 local terms energy: -88.999291 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -14.390 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -311.465527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.198122 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.810 local terms energy: -100.995472 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -224.618916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.618916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.746246 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.592 local terms energy: -93.197615 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -7.606 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -206.001901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.001901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.118885 (E_RNA) where: Base-Base interactions energy: -125.294 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.241 local terms energy: -80.583931 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -442.661529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.661529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.685903 (E_RNA) where: Base-Base interactions energy: -305.207 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.194 local terms energy: -137.284956 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.868 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: 409 Temperature: 0.950000 Total energy: -404.503645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.503645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671093 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -120.414 Base-Backbone interact. energy: -2.065 local terms energy: -141.195806 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -413.642990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.642990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.723120 (E_RNA) where: Base-Base interactions energy: -269.756 where: short stacking energy: -125.661 Base-Backbone interact. energy: -0.093 local terms energy: -143.874096 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.000 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: 409 Temperature: 1.050000 Total energy: -366.382634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.382634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382634 (E_RNA) where: Base-Base interactions energy: -244.644 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.748 local terms energy: -120.990639 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: -0.000 (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: 409 Temperature: 1.100000 Total energy: -356.448529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.448529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460968 (E_RNA) where: Base-Base interactions energy: -234.171 where: short stacking energy: -97.342 Base-Backbone interact. energy: 0.485 local terms energy: -122.775426 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -367.765451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.765451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.077482 (E_RNA) where: Base-Base interactions energy: -247.701 where: short stacking energy: -94.801 Base-Backbone interact. energy: -1.506 local terms energy: -118.870765 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -28.312 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -297.743240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.774400 (E_RNA) where: Base-Base interactions energy: -201.837 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.569 local terms energy: -95.368497 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -16.835 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -305.361197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.361197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.751051 (E_RNA) where: Base-Base interactions energy: -191.726 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.502 local terms energy: -113.523193 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -22.216 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -234.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.796004 (E_RNA) where: Base-Base interactions energy: -148.720 where: short stacking energy: -49.088 Base-Backbone interact. energy: -0.391 local terms energy: -85.684480 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -8.053 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: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -209.778563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.778563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.197306 (E_RNA) where: Base-Base interactions energy: -117.546 where: short stacking energy: -48.211 Base-Backbone interact. energy: -0.812 local terms energy: -91.840031 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -436.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.878110 (E_RNA) where: Base-Base interactions energy: -296.601 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.156 local terms energy: -140.121346 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -409.656587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.656587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.944014 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.675 local terms energy: -142.899780 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -404.520811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.520811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.877730 (E_RNA) where: Base-Base interactions energy: -273.078 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.108 local terms energy: -131.691634 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -34.149 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -374.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.255962 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.157 local terms energy: -116.760508 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -381.981540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.981540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.987265 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.229 local terms energy: -133.956606 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -345.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022341 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.217 local terms energy: -117.407889 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -284.084392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.209653 (E_RNA) where: Base-Base interactions energy: -186.421 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.661 local terms energy: -97.127918 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -16.045 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: 410 Temperature: 1.250000 Total energy: -287.648417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.648417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.756169 (E_RNA) where: Base-Base interactions energy: -178.434 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.480 local terms energy: -108.842801 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -19.067 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -235.864857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.864857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.721260 (E_RNA) where: Base-Base interactions energy: -164.527 where: short stacking energy: -67.630 Base-Backbone interact. energy: -2.036 local terms energy: -70.158513 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -204.554211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.554211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.693021 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.557 local terms energy: -86.568402 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.810 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -433.984868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.984868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.133957 (E_RNA) where: Base-Base interactions energy: -297.410 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.309 local terms energy: -136.415489 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -419.340081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.340081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.476889 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -131.345 Base-Backbone interact. energy: -2.431 local terms energy: -139.989509 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -388.827625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.827625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.848939 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -110.150 Base-Backbone interact. energy: -0.692 local terms energy: -139.018581 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -404.882283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.882283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023372 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -116.155 Base-Backbone interact. energy: -1.362 local terms energy: -134.518397 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.857 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -358.469530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.469530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.585764 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.874 local terms energy: -123.441547 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -335.762627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.762627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.847349 (E_RNA) where: Base-Base interactions energy: -227.253 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.135 local terms energy: -108.459750 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -28.790 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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -246.997282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035590 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -67.355 Base-Backbone interact. energy: 0.496 local terms energy: -92.883663 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -239.081737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.081737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128333 (E_RNA) where: Base-Base interactions energy: -147.177 where: short stacking energy: -60.505 Base-Backbone interact. energy: -0.388 local terms energy: -91.562875 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -220.790666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.185302 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -63.452 Base-Backbone interact. energy: 0.419 local terms energy: -83.745268 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -5.919 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -222.351079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.459748 (E_RNA) where: Base-Base interactions energy: -137.849 where: short stacking energy: -52.488 Base-Backbone interact. energy: -1.336 local terms energy: -83.274441 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -9.863 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -435.605649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.605649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.647334 (E_RNA) where: Base-Base interactions energy: -299.108 where: short stacking energy: -134.231 Base-Backbone interact. energy: 1.182 local terms energy: -137.721914 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -406.336043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.336043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.569452 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.168 local terms energy: -137.021667 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.979 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -407.895357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.895357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.059915 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.259 local terms energy: -138.643319 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.429 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -386.174329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305740 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.345 local terms energy: -127.492626 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -360.074933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.074933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.097855 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.086 local terms energy: -116.839205 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -26.665 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: 412 Temperature: 1.150000 Total energy: -354.858070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.858070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993261 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -102.813 Base-Backbone interact. energy: -2.152 local terms energy: -115.516639 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -270.813035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.813035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.095848 (E_RNA) where: Base-Base interactions energy: -173.690 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.528 local terms energy: -96.877976 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -271.928427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.928427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.129828 (E_RNA) where: Base-Base interactions energy: -160.569 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.116 local terms energy: -111.444130 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -16.278 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -268.387249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.387249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.387249 (E_RNA) where: Base-Base interactions energy: -170.660 where: short stacking energy: -68.405 Base-Backbone interact. energy: 5.640 local terms energy: -103.367805 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -240.298081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.298081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.340453 (E_RNA) where: Base-Base interactions energy: -146.338 where: short stacking energy: -62.195 Base-Backbone interact. energy: 0.148 local terms energy: -94.150365 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -448.832054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.832054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.934107 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.101 local terms energy: -147.580213 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -411.722319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.722319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.722319 (E_RNA) where: Base-Base interactions energy: -270.001 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.048 local terms energy: -141.672688 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.000000 Total energy: -396.516667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.583694 (E_RNA) where: Base-Base interactions energy: -260.827 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.328 local terms energy: -135.429054 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -383.124362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124362 (E_RNA) where: Base-Base interactions energy: -255.189 where: short stacking energy: -102.568 Base-Backbone interact. energy: -1.155 local terms energy: -126.780468 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -367.888322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.888322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.020325 (E_RNA) where: Base-Base interactions energy: -241.900 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.136 local terms energy: -125.983982 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -292.469014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.469014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.517754 (E_RNA) where: Base-Base interactions energy: -184.418 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.133 local terms energy: -107.966529 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -309.489163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.489163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087820 (E_RNA) where: Base-Base interactions energy: -211.843 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.722 local terms energy: -97.522556 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -239.045071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.552891 (E_RNA) where: Base-Base interactions energy: -142.900 where: short stacking energy: -73.116 Base-Backbone interact. energy: -2.114 local terms energy: -94.539379 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -221.088891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.168859 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.223 local terms energy: -88.416340 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -193.253554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.199371 (E_RNA) where: Base-Base interactions energy: -103.717 where: short stacking energy: -44.273 Base-Backbone interact. energy: -0.079 local terms energy: -92.403145 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -426.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.981006 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.033 local terms energy: -149.617890 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -417.267926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.267926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.270642 (E_RNA) where: Base-Base interactions energy: -273.641 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.173 local terms energy: -143.457022 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -36.546 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -394.508239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.508239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.559475 (E_RNA) where: Base-Base interactions energy: -259.432 where: short stacking energy: -106.096 Base-Backbone interact. energy: -0.956 local terms energy: -134.171868 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -376.594750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.594750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751410 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.599 local terms energy: -132.149051 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -27.337 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: 414 Temperature: 1.100000 Total energy: -387.932054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.932054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464226 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.316 local terms energy: -124.868405 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -292.370649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.370649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.441791 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.903 local terms energy: -98.760496 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -15.463 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -253.012205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.012205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.642176 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.406 local terms energy: -101.372385 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -267.993208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.718196 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -80.337 Base-Backbone interact. energy: 0.129 local terms energy: -94.011555 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -185.577479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.577479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.361550 (E_RNA) where: Base-Base interactions energy: -93.363 where: short stacking energy: -43.152 Base-Backbone interact. energy: 0.350 local terms energy: -93.348208 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -214.005016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.005016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.089114 (E_RNA) where: Base-Base interactions energy: -129.657 where: short stacking energy: -52.702 Base-Backbone interact. energy: 0.964 local terms energy: -85.396701 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -2.781 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -437.013611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.013611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095942 (E_RNA) where: Base-Base interactions energy: -286.235 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.203 local terms energy: -150.658190 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -415.457066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.457066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.503897 (E_RNA) where: Base-Base interactions energy: -279.336 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.038 local terms energy: -136.130114 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -389.183068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.183068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.334321 (E_RNA) where: Base-Base interactions energy: -254.817 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.839 local terms energy: -133.678166 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -32.907 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: 415 Temperature: 1.050000 Total energy: -380.538152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.538152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.749628 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.654 local terms energy: -138.449119 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -35.472 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -366.837834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.837834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848408 (E_RNA) where: Base-Base interactions energy: -241.593 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.083 local terms energy: -125.172583 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -27.791 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -315.812648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.812648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.910225 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.073 local terms energy: -116.420194 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -289.639843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.639843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181418 (E_RNA) where: Base-Base interactions energy: -179.191 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.718 local terms energy: -110.272638 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -12.751 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -237.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.540464 (E_RNA) where: Base-Base interactions energy: -144.607 where: short stacking energy: -64.307 Base-Backbone interact. energy: -1.092 local terms energy: -91.841353 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -11.076 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -267.624695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.624695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.863921 (E_RNA) where: Base-Base interactions energy: -170.193 where: short stacking energy: -64.926 Base-Backbone interact. energy: -1.410 local terms energy: -97.261248 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -233.598354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.787825 (E_RNA) where: Base-Base interactions energy: -136.290 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.981 local terms energy: -96.517362 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -13.212 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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -420.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.176765 (E_RNA) where: Base-Base interactions energy: -273.488 where: short stacking energy: -114.169 Base-Backbone interact. energy: -0.590 local terms energy: -146.098899 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -33.967 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -425.598911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.598911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.654422 (E_RNA) where: Base-Base interactions energy: -280.326 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.939 local terms energy: -144.389621 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -382.155931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.155931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.166975 (E_RNA) where: Base-Base interactions energy: -269.570 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.036 local terms energy: -112.560769 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -24.331 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: 416 Temperature: 1.050000 Total energy: -376.971577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.971577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.209523 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.389 local terms energy: -125.054852 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -375.385995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.385995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491725 (E_RNA) where: Base-Base interactions energy: -253.273 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.174 local terms energy: -122.044354 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -29.086 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -315.872235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.882560 (E_RNA) where: Base-Base interactions energy: -206.961 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.183 local terms energy: -108.737827 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -25.345 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -256.879012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.879012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.963102 (E_RNA) where: Base-Base interactions energy: -158.331 where: short stacking energy: -59.205 Base-Backbone interact. energy: 0.128 local terms energy: -98.759658 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -250.612272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.612272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.677881 (E_RNA) where: Base-Base interactions energy: -155.680 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.831 local terms energy: -95.166300 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -261.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.480076 (E_RNA) where: Base-Base interactions energy: -166.122 where: short stacking energy: -70.175 Base-Backbone interact. energy: -1.439 local terms energy: -95.918880 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -231.251445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.251445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.268593 (E_RNA) where: Base-Base interactions energy: -147.115 where: short stacking energy: -49.433 Base-Backbone interact. energy: 4.066 local terms energy: -88.219089 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -11.184 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -430.716671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.716671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.937068 (E_RNA) where: Base-Base interactions energy: -291.526 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.147 local terms energy: -139.264192 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -34.691 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -410.257597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.257597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.862516 (E_RNA) where: Base-Base interactions energy: -271.723 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.994 local terms energy: -138.145447 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -36.533 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -395.732658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.732658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.747384 (E_RNA) where: Base-Base interactions energy: -268.133 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.183 local terms energy: -127.430999 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -369.670682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.670682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.781936 (E_RNA) where: Base-Base interactions energy: -250.062 where: short stacking energy: -96.355 Base-Backbone interact. energy: -1.351 local terms energy: -118.369140 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -367.574852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.574852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.685210 (E_RNA) where: Base-Base interactions energy: -245.745 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.097 local terms energy: -121.843112 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -31.536 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -329.324493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.324493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.325375 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.981 local terms energy: -109.120150 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -19.515 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -272.902322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.902322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622328 (E_RNA) where: Base-Base interactions energy: -162.097 where: short stacking energy: -71.636 Base-Backbone interact. energy: -0.794 local terms energy: -110.731024 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -311.176327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.176327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.309170 (E_RNA) where: Base-Base interactions energy: -211.631 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.479 local terms energy: -99.198408 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -20.963 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -234.067586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.117974 (E_RNA) where: Base-Base interactions energy: -134.506 where: short stacking energy: -56.546 Base-Backbone interact. energy: -0.358 local terms energy: -99.254029 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -1.097 tors. eta vs tors. theta energy: -16.969 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -193.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.953499 (E_RNA) where: Base-Base interactions energy: -102.234 where: short stacking energy: -54.306 Base-Backbone interact. energy: -0.304 local terms energy: -95.415207 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 4.531 (S_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: 418 Temperature: 0.900000 Total energy: -425.695284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.695284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.732566 (E_RNA) where: Base-Base interactions energy: -284.379 where: short stacking energy: -121.033 Base-Backbone interact. energy: -1.382 local terms energy: -139.971374 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -33.224 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -415.832803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.832803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857348 (E_RNA) where: Base-Base interactions energy: -285.183 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.020 local terms energy: -130.654129 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.973 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: 418 Temperature: 1.000000 Total energy: -385.552029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.552029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.570458 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -111.545 Base-Backbone interact. energy: 0.154 local terms energy: -135.534556 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -373.283633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.283633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597044 (E_RNA) where: Base-Base interactions energy: -239.025 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.716 local terms energy: -133.856584 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.408 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -325.487131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.487131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.641141 (E_RNA) where: Base-Base interactions energy: -200.601 where: short stacking energy: -82.347 Base-Backbone interact. energy: -1.352 local terms energy: -123.687861 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -20.724 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: 418 Temperature: 1.150000 Total energy: -356.882895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.967717 (E_RNA) where: Base-Base interactions energy: -238.173 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.513 local terms energy: -118.281638 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -28.329 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: 418 Temperature: 1.200000 Total energy: -317.315917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.434888 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -79.517 Base-Backbone interact. energy: 0.224 local terms energy: -108.161170 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -257.908324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.908324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036966 (E_RNA) where: Base-Base interactions energy: -161.704 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.442 local terms energy: -95.891482 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -194.698147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.698147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.738027 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -61.262 Base-Backbone interact. energy: 4.252 local terms energy: -87.492763 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -212.504900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.504900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.996171 (E_RNA) where: Base-Base interactions energy: -127.568 where: short stacking energy: -47.655 Base-Backbone interact. energy: 0.470 local terms energy: -85.898256 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -419.687093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.687093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.748740 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.462 local terms energy: -134.084893 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -29.320 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -410.528453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.528453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.879722 (E_RNA) where: Base-Base interactions energy: -273.944 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.169 local terms energy: -136.766189 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -39.998 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -392.064613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.347629 (E_RNA) where: Base-Base interactions energy: -255.625 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.155 local terms energy: -136.567715 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -38.836 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -374.056367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.056367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498671 (E_RNA) where: Base-Base interactions energy: -254.150 where: short stacking energy: -114.752 Base-Backbone interact. energy: 0.374 local terms energy: -120.723223 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -380.325194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.325194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.981443 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.102 local terms energy: -125.267814 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -333.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.168321 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.160 local terms energy: -116.896878 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -350.150508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.337286 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.372 local terms energy: -116.447261 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -267.013623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.013623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.082609 (E_RNA) where: Base-Base interactions energy: -175.663 where: short stacking energy: -65.030 Base-Backbone interact. energy: -1.298 local terms energy: -90.120903 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -11.998 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -188.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.883387 (E_RNA) where: Base-Base interactions energy: -97.541 where: short stacking energy: -41.068 Base-Backbone interact. energy: 1.529 local terms energy: -94.871128 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -2.461 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -226.831709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.926398 (E_RNA) where: Base-Base interactions energy: -139.312 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.592 local terms energy: -87.022857 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -412.199676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.492536 (E_RNA) where: Base-Base interactions energy: -278.477 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.007 local terms energy: -134.007732 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -33.743 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -406.963517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.963517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.967457 (E_RNA) where: Base-Base interactions energy: -268.074 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.009 local terms energy: -138.884633 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -40.222 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -394.869020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.869020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.883751 (E_RNA) where: Base-Base interactions energy: -261.016 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.230 local terms energy: -133.637365 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -384.944824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.944824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944824 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.152 local terms energy: -126.675136 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -386.158846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.158846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.165732 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.792 local terms energy: -131.232118 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -333.358945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.358945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.693994 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.816 local terms energy: -120.764107 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -28.935 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -328.461551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.461551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.509785 (E_RNA) where: Base-Base interactions energy: -211.989 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.425 local terms energy: -116.096195 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -24.091 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -267.989718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.989718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.135282 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -72.265 Base-Backbone interact. energy: -1.510 local terms energy: -96.365615 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -13.872 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -247.015767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.015767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.431608 (E_RNA) where: Base-Base interactions energy: -159.875 where: short stacking energy: -62.788 Base-Backbone interact. energy: 0.871 local terms energy: -88.427399 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -11.333 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -194.699152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.699152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.716758 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.412 local terms energy: -69.106668 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -418.335834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.335834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.428968 (E_RNA) where: Base-Base interactions energy: -284.898 where: short stacking energy: -107.288 Base-Backbone interact. energy: -1.303 local terms energy: -132.227782 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -29.311 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -413.561889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.561889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.585860 (E_RNA) where: Base-Base interactions energy: -279.556 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.822 local terms energy: -133.208456 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -388.901157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.901157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942023 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.110 local terms energy: -126.189667 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -34.701 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -362.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536064 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.188 local terms energy: -119.245091 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -374.320562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.401339 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.609 local terms energy: -119.825503 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -347.309350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.360056 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.211 local terms energy: -125.682769 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -335.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.885384 (E_RNA) where: Base-Base interactions energy: -222.597 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.266 local terms energy: -113.021861 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -278.001873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.001873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.298746 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.454 local terms energy: -88.420386 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -11.743 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -245.154606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.154606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.628470 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.392 local terms energy: -87.039728 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -13.510 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -190.157817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.157817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.621981 (E_RNA) where: Base-Base interactions energy: -105.199 where: short stacking energy: -42.929 Base-Backbone interact. energy: -0.584 local terms energy: -85.838328 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -417.605043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.646015 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.149 local terms energy: -129.254026 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.490 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -421.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.070694 (E_RNA) where: Base-Base interactions energy: -283.791 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.122 local terms energy: -138.157677 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.071 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -371.483103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.562671 (E_RNA) where: Base-Base interactions energy: -249.981 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.118 local terms energy: -121.463108 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -371.262467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.262467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.396983 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.720 local terms energy: -119.235262 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -369.096899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.129184 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.465 local terms energy: -124.624093 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -34.072 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -360.611905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.611905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.657191 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.252 local terms energy: -131.763769 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -36.805 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: 422 Temperature: 1.200000 Total energy: -339.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.162509 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.974 local terms energy: -118.064772 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -34.233 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -273.522593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.528512 (E_RNA) where: Base-Base interactions energy: -181.053 where: short stacking energy: -73.660 Base-Backbone interact. energy: -1.145 local terms energy: -91.331127 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -15.644 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -247.339240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.339240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.406898 (E_RNA) where: Base-Base interactions energy: -147.461 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.115 local terms energy: -99.830496 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -12.635 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -172.974344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.974344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.920129 (E_RNA) where: Base-Base interactions energy: -81.660 where: short stacking energy: -40.106 Base-Backbone interact. energy: -1.199 local terms energy: -96.061123 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -416.090948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.090948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.232923 (E_RNA) where: Base-Base interactions energy: -286.252 where: short stacking energy: -112.255 Base-Backbone interact. energy: -1.158 local terms energy: -128.822365 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -32.973 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -422.871385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.871385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.137095 (E_RNA) where: Base-Base interactions energy: -290.292 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.211 local terms energy: -132.634018 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -390.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.553487 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -113.589 Base-Backbone interact. energy: -0.298 local terms energy: -131.301492 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -384.179513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.179513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.353209 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.537 local terms energy: -122.300753 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -384.564289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609627 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.498 local terms energy: -127.152298 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -356.919376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.919376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.036486 (E_RNA) where: Base-Base interactions energy: -236.455 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.028 local terms energy: -120.554200 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -31.447 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: 423 Temperature: 1.200000 Total energy: -338.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440241 (E_RNA) where: Base-Base interactions energy: -243.670 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.253 local terms energy: -94.518053 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -258.774546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.774546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.887401 (E_RNA) where: Base-Base interactions energy: -176.006 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.438 local terms energy: -82.443402 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -11.788 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -214.148448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.148448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.275653 (E_RNA) where: Base-Base interactions energy: -111.543 where: short stacking energy: -50.234 Base-Backbone interact. energy: -1.355 local terms energy: -101.378175 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -9.365 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -191.875212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.875212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.610812 (E_RNA) where: Base-Base interactions energy: -118.254 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.471 local terms energy: -74.886064 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -435.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.872614 (E_RNA) where: Base-Base interactions energy: -283.070 where: short stacking energy: -124.783 Base-Backbone interact. energy: 0.357 local terms energy: -153.159690 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.121 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -417.877848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.877848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.213528 (E_RNA) where: Base-Base interactions energy: -286.783 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.405 local terms energy: -131.025867 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -399.821922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.847860 (E_RNA) where: Base-Base interactions energy: -268.623 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.228 local terms energy: -130.996439 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -382.044542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.044542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.052906 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.116 local terms energy: -123.533630 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -31.601 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -372.323205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.323205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.370312 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.103 local terms energy: -115.949827 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -23.929 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -377.719358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.719358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744280 (E_RNA) where: Base-Base interactions energy: -247.471 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.077 local terms energy: -130.196449 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -32.747 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -323.554257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.554257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.750012 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.223 local terms energy: -100.722377 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -25.529 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -271.287937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.287937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.463145 (E_RNA) where: Base-Base interactions energy: -177.867 where: short stacking energy: -68.043 Base-Backbone interact. energy: 0.303 local terms energy: -93.898438 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -15.082 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -203.522369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.522369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.544498 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -52.051 Base-Backbone interact. energy: -0.181 local terms energy: -82.317700 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 0.718 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -227.482626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.482626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508037 (E_RNA) where: Base-Base interactions energy: -138.619 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.370 local terms energy: -88.518279 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -10.818 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -440.279058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.279058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.309721 (E_RNA) where: Base-Base interactions energy: -298.551 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.710 local terms energy: -141.048659 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.685 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: 0.950000 Total energy: -408.183736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.344001 (E_RNA) where: Base-Base interactions energy: -275.218 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.320 local terms energy: -132.806268 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -36.997 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -396.593201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.617312 (E_RNA) where: Base-Base interactions energy: -262.572 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.118 local terms energy: -133.927572 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -378.159890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.159890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.188373 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.345 local terms energy: -135.592337 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.553 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -374.072917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.072917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.208612 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -112.139 Base-Backbone interact. energy: 0.543 local terms energy: -119.628143 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -347.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.842328 (E_RNA) where: Base-Base interactions energy: -239.736 where: short stacking energy: -94.448 Base-Backbone interact. energy: 2.083 local terms energy: -110.189517 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -389.184885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388128 (E_RNA) where: Base-Base interactions energy: -262.048 where: short stacking energy: -116.522 Base-Backbone interact. energy: -1.046 local terms energy: -126.293342 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.930 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -259.323641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.323641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.730392 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -82.895 Base-Backbone interact. energy: -1.544 local terms energy: -95.518795 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -20.944 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -214.933079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.933079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.342345 (E_RNA) where: Base-Base interactions energy: -129.067 where: short stacking energy: -55.823 Base-Backbone interact. energy: 2.008 local terms energy: -88.283232 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -278.710440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.710440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.920011 (E_RNA) where: Base-Base interactions energy: -185.182 where: short stacking energy: -60.628 Base-Backbone interact. energy: -1.551 local terms energy: -92.186756 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.061 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: 426 Temperature: 0.900000 Total energy: -404.250913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.250913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.509116 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -112.996 Base-Backbone interact. energy: -0.231 local terms energy: -135.711929 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -434.119651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.119651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.135973 (E_RNA) where: Base-Base interactions energy: -295.476 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.006 local terms energy: -138.654228 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -41.635 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -408.226722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.226722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.474634 (E_RNA) where: Base-Base interactions energy: -271.262 where: short stacking energy: -115.444 Base-Backbone interact. energy: 0.653 local terms energy: -137.866076 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -31.663 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -381.609320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675817 (E_RNA) where: Base-Base interactions energy: -252.128 where: short stacking energy: -120.993 Base-Backbone interact. energy: -1.688 local terms energy: -127.859697 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -38.954 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -362.233154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.233154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478186 (E_RNA) where: Base-Base interactions energy: -246.408 where: short stacking energy: -109.844 Base-Backbone interact. energy: -1.314 local terms energy: -114.756091 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -308.877799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981525 (E_RNA) where: Base-Base interactions energy: -202.318 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.714 local terms energy: -105.949716 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -22.856 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -386.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.022283 (E_RNA) where: Base-Base interactions energy: -257.487 where: short stacking energy: -114.534 Base-Backbone interact. energy: 0.484 local terms energy: -130.019609 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -236.369052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.369052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.385955 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -63.712 Base-Backbone interact. energy: -1.026 local terms energy: -90.920712 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -9.605 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -268.548861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.548861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.593898 (E_RNA) where: Base-Base interactions energy: -190.897 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.272 local terms energy: -77.424894 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -5.846 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -181.984456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.984456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.542963 (E_RNA) where: Base-Base interactions energy: -111.378 where: short stacking energy: -42.507 Base-Backbone interact. energy: 3.632 local terms energy: -76.797323 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -410.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.252817 (E_RNA) where: Base-Base interactions energy: -272.140 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.858 local terms energy: -137.255269 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -29.138 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -404.429502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.429502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.735113 (E_RNA) where: Base-Base interactions energy: -266.471 where: short stacking energy: -120.686 Base-Backbone interact. energy: -0.097 local terms energy: -138.167577 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -417.031762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.031762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.064683 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.199 local terms energy: -146.735228 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -44.005 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -373.522183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.810380 (E_RNA) where: Base-Base interactions energy: -256.717 where: short stacking energy: -110.606 Base-Backbone interact. energy: 0.608 local terms energy: -117.701227 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -373.459490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.459490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.492813 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -109.379 Base-Backbone interact. energy: 1.043 local terms energy: -122.026856 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -31.317 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: 427 Temperature: 1.150000 Total energy: -364.154878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.191094 (E_RNA) where: Base-Base interactions energy: -241.316 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.420 local terms energy: -122.455219 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -34.710 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -286.534970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.534970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.005723 (E_RNA) where: Base-Base interactions energy: -173.106 where: short stacking energy: -82.453 Base-Backbone interact. energy: 0.568 local terms energy: -114.467550 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -293.624806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.624806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910208 (E_RNA) where: Base-Base interactions energy: -186.893 where: short stacking energy: -69.050 Base-Backbone interact. energy: -0.612 local terms energy: -106.405267 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -17.545 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -218.715796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.715796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.791709 (E_RNA) where: Base-Base interactions energy: -124.106 where: short stacking energy: -58.728 Base-Backbone interact. energy: 0.165 local terms energy: -94.851490 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -6.497 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -181.288122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.288122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.320778 (E_RNA) where: Base-Base interactions energy: -101.489 where: short stacking energy: -43.724 Base-Backbone interact. energy: 5.038 local terms energy: -85.870265 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -412.342542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.342542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.366475 (E_RNA) where: Base-Base interactions energy: -265.773 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.055 local terms energy: -146.539074 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -403.616971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.616971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.780016 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -116.502 Base-Backbone interact. energy: 1.273 local terms energy: -132.946161 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -400.775776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.775776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.839033 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -115.326 Base-Backbone interact. energy: 1.513 local terms energy: -129.017859 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -375.170161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.170161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.263960 (E_RNA) where: Base-Base interactions energy: -251.031 where: short stacking energy: -102.198 Base-Backbone interact. energy: -0.098 local terms energy: -124.135586 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -372.755504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.755504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.857690 (E_RNA) where: Base-Base interactions energy: -247.274 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.758 local terms energy: -124.826055 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -345.242119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.242119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472681 (E_RNA) where: Base-Base interactions energy: -225.229 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.115 local terms energy: -120.128671 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -27.824 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -307.873485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.920946 (E_RNA) where: Base-Base interactions energy: -202.361 where: short stacking energy: -79.735 Base-Backbone interact. energy: 0.551 local terms energy: -106.110844 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -243.305580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.305580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.431028 (E_RNA) where: Base-Base interactions energy: -157.726 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.001 local terms energy: -85.704621 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -10.992 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -197.884861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.884861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.233849 (E_RNA) where: Base-Base interactions energy: -110.406 where: short stacking energy: -40.604 Base-Backbone interact. energy: -2.965 local terms energy: -84.862719 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -4.313 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -200.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.404024 (E_RNA) where: Base-Base interactions energy: -109.100 where: short stacking energy: -51.764 Base-Backbone interact. energy: -0.487 local terms energy: -90.817593 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -405.077573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.077573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.190558 (E_RNA) where: Base-Base interactions energy: -269.996 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.397 local terms energy: -134.797436 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -34.012 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -398.882129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.882129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151544 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -109.835 Base-Backbone interact. energy: 0.812 local terms energy: -138.686860 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -405.184088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.184088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.254573 (E_RNA) where: Base-Base interactions energy: -273.251 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.323 local terms energy: -131.680812 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -371.462324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.462324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.500671 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.191 local terms energy: -117.514154 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -358.657462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.657462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.743830 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -107.731 Base-Backbone interact. energy: 0.114 local terms energy: -126.628905 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -356.075401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.075401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428708 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -98.750 Base-Backbone interact. energy: -1.209 local terms energy: -123.416715 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -33.976 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -336.226301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255170 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -89.798 Base-Backbone interact. energy: -0.818 local terms energy: -114.672894 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -22.038 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: 429 Temperature: 1.250000 Total energy: -255.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.333887 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -65.658 Base-Backbone interact. energy: -0.288 local terms energy: -100.783421 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -12.981 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -216.987266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.987266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.027900 (E_RNA) where: Base-Base interactions energy: -132.214 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.681 local terms energy: -84.132721 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -13.776 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -225.044365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.044365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044365 (E_RNA) where: Base-Base interactions energy: -151.976 where: short stacking energy: -65.217 Base-Backbone interact. energy: 1.376 local terms energy: -74.444733 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 0.900000 Total energy: -416.220304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.220304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.274664 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.846 local terms energy: -132.417953 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.673 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -402.347937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.347937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.383337 (E_RNA) where: Base-Base interactions energy: -273.512 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.422 local terms energy: -128.448438 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -32.896 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -403.380014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.380014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.380014 (E_RNA) where: Base-Base interactions energy: -272.385 where: short stacking energy: -112.205 Base-Backbone interact. energy: 2.877 local terms energy: -133.872205 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: -0.000 (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: 430 Temperature: 1.050000 Total energy: -373.664574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724023 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -93.215 Base-Backbone interact. energy: -0.039 local terms energy: -116.842316 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -24.611 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: 430 Temperature: 1.100000 Total energy: -341.466572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.466572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.562804 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.246 local terms energy: -112.677631 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -23.290 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -372.021574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.021574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251503 (E_RNA) where: Base-Base interactions energy: -259.786 where: short stacking energy: -103.268 Base-Backbone interact. energy: 0.429 local terms energy: -112.894710 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -346.235562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.235562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.341386 (E_RNA) where: Base-Base interactions energy: -231.458 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.802 local terms energy: -114.080927 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.298 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: 430 Temperature: 1.250000 Total energy: -266.661320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.661320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.739011 (E_RNA) where: Base-Base interactions energy: -181.167 where: short stacking energy: -64.312 Base-Backbone interact. energy: -1.386 local terms energy: -84.186385 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -14.055 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -207.966498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.966498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.016519 (E_RNA) where: Base-Base interactions energy: -123.965 where: short stacking energy: -38.778 Base-Backbone interact. energy: -1.193 local terms energy: -82.857762 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -6.530 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -211.582798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.582798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.633182 (E_RNA) where: Base-Base interactions energy: -127.329 where: short stacking energy: -56.850 Base-Backbone interact. energy: -0.106 local terms energy: -84.198398 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -408.501118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.501118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.524490 (E_RNA) where: Base-Base interactions energy: -276.757 where: short stacking energy: -106.183 Base-Backbone interact. energy: -1.926 local terms energy: -129.841057 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -412.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.749323 (E_RNA) where: Base-Base interactions energy: -270.302 where: short stacking energy: -115.565 Base-Backbone interact. energy: -1.622 local terms energy: -140.825266 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -38.954 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -388.415664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.415664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.435406 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.002 local terms energy: -133.797328 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -33.377 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: 431 Temperature: 1.050000 Total energy: -374.621673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.621673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621673 (E_RNA) where: Base-Base interactions energy: -255.413 where: short stacking energy: -105.504 Base-Backbone interact. energy: -1.398 local terms energy: -117.810434 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: -0.000 (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: 431 Temperature: 1.100000 Total energy: -330.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164310 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -98.916 Base-Backbone interact. energy: 0.274 local terms energy: -108.689030 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -25.246 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -342.331245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.331245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.087199 (E_RNA) where: Base-Base interactions energy: -218.042 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.185 local terms energy: -124.859979 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -350.975263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.975263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.975628 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.580 local terms energy: -115.548722 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.250000 Total energy: -283.515839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.010094 (E_RNA) where: Base-Base interactions energy: -179.414 where: short stacking energy: -68.417 Base-Backbone interact. energy: 0.168 local terms energy: -104.764203 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -214.687606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.687606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.482173 (E_RNA) where: Base-Base interactions energy: -114.683 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.278 local terms energy: -100.521823 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -213.192094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.773246 (E_RNA) where: Base-Base interactions energy: -122.667 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.573 local terms energy: -90.532774 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -9.324 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -430.813181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.813181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939052 (E_RNA) where: Base-Base interactions energy: -293.998 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.248 local terms energy: -136.692478 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -400.807057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.807057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932507 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.497 local terms energy: -128.740697 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -32.001 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -384.955414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.955414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027530 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.163 local terms energy: -124.110467 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -24.197 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -379.641628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.641628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797131 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.270 local terms energy: -130.289319 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -360.451509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.451509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.452327 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.586 local terms energy: -116.789512 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -26.029 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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -372.158459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.158459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185072 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.481 local terms energy: -130.144803 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -359.273695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.273695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277420 (E_RNA) where: Base-Base interactions energy: -234.228 where: short stacking energy: -104.173 Base-Backbone interact. energy: 0.834 local terms energy: -125.883567 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -287.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.713795 (E_RNA) where: Base-Base interactions energy: -173.598 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.145 local terms energy: -113.970395 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -22.642 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -223.660256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.660256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.660256 (E_RNA) where: Base-Base interactions energy: -135.246 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.392 local terms energy: -88.022556 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -208.164871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.164871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.301413 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.232 local terms energy: -82.685496 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -10.458 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -422.772931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.772931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.991335 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -131.943 Base-Backbone interact. energy: 0.220 local terms energy: -134.376049 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -380.699340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.796168 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.703 local terms energy: -117.186391 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -376.973928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.973928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.040685 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.296 local terms energy: -123.701116 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -364.581207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.581207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.630988 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.186 local terms energy: -106.192074 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -27.905 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -346.225015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.225015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225015 (E_RNA) where: Base-Base interactions energy: -228.195 where: short stacking energy: -97.751 Base-Backbone interact. energy: 0.488 local terms energy: -118.517579 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -375.772219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.772219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.881912 (E_RNA) where: Base-Base interactions energy: -250.198 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.951 local terms energy: -124.732955 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -29.666 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: 433 Temperature: 1.200000 Total energy: -344.962564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.120934 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.352 local terms energy: -113.587520 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -253.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.852562 (E_RNA) where: Base-Base interactions energy: -151.734 where: short stacking energy: -59.912 Base-Backbone interact. energy: 0.139 local terms energy: -102.258210 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -12.395 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -222.611199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.611199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.673860 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.185 local terms energy: -86.774128 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -6.728 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -224.062241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.728682 (E_RNA) where: Base-Base interactions energy: -133.819 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.548 local terms energy: -90.361497 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -436.242055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.242055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.244702 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.240 local terms energy: -139.739078 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -391.445711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.445711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452537 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -98.290 Base-Backbone interact. energy: -0.403 local terms energy: -130.065968 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -28.179 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: 434 Temperature: 1.000000 Total energy: -375.133942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.240078 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -101.696 Base-Backbone interact. energy: -0.250 local terms energy: -117.437106 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -372.991005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.261056 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -101.687 Base-Backbone interact. energy: 2.408 local terms energy: -132.565739 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -368.469722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.469722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.469722 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -95.521 Base-Backbone interact. energy: 0.008 local terms energy: -109.589907 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -331.832560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.832560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.848795 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -90.087 Base-Backbone interact. energy: 1.037 local terms energy: -102.370902 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -305.111020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.111020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.132229 (E_RNA) where: Base-Base interactions energy: -197.607 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.200 local terms energy: -107.324802 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -16.126 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: 434 Temperature: 1.250000 Total energy: -311.451229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.451229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.571694 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -84.328 Base-Backbone interact. energy: -1.295 local terms energy: -103.483213 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -21.766 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -211.348632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.348632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703049 (E_RNA) where: Base-Base interactions energy: -123.766 where: short stacking energy: -55.040 Base-Backbone interact. energy: 2.371 local terms energy: -90.308316 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -10.999 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -206.957621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.957621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.240799 (E_RNA) where: Base-Base interactions energy: -119.562 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.338 local terms energy: -87.340541 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -438.845794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.845794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.903336 (E_RNA) where: Base-Base interactions energy: -298.214 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.021 local terms energy: -140.667852 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -381.121962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.121962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.151543 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.782 local terms energy: -130.017775 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -362.171693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.171693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.382272 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.336 local terms energy: -124.690347 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -362.046553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.238790 (E_RNA) where: Base-Base interactions energy: -239.721 where: short stacking energy: -104.755 Base-Backbone interact. energy: 0.567 local terms energy: -123.085192 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -370.499319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.499319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499319 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -95.038 Base-Backbone interact. energy: -0.396 local terms energy: -134.260079 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -375.368573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.368573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.433919 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -117.918 Base-Backbone interact. energy: 2.080 local terms energy: -127.320430 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -35.843 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: 435 Temperature: 1.200000 Total energy: -291.908865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.908865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.909719 (E_RNA) where: Base-Base interactions energy: -181.908 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.023 local terms energy: -109.978629 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -254.183279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.183279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.319748 (E_RNA) where: Base-Base interactions energy: -152.220 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.690 local terms energy: -101.409581 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -12.228 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -231.353985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.353985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.450577 (E_RNA) where: Base-Base interactions energy: -123.526 where: short stacking energy: -51.370 Base-Backbone interact. energy: -0.577 local terms energy: -107.347413 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -5.997 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -184.717698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.717698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.570837 (E_RNA) where: Base-Base interactions energy: -95.269 where: short stacking energy: -42.348 Base-Backbone interact. energy: 3.083 local terms energy: -93.385161 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -432.260032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.260032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.270713 (E_RNA) where: Base-Base interactions energy: -293.967 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.223 local terms energy: -138.081156 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -39.635 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -422.243551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.243551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265648 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -120.748 Base-Backbone interact. energy: -0.135 local terms energy: -127.464839 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -363.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.955320 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.877 local terms energy: -128.034763 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -21.275 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -384.333617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.333617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477745 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.892 local terms energy: -136.882281 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -36.265 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -387.367185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.367185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436667 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.109 local terms energy: -128.030353 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -25.563 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -368.989091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.989091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.190285 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.405 local terms energy: -128.114935 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -285.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.899609 (E_RNA) where: Base-Base interactions energy: -178.242 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.116 local terms energy: -107.541605 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -276.816119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.816119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.913541 (E_RNA) where: Base-Base interactions energy: -167.094 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.887 local terms energy: -108.931801 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -14.820 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -214.600821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.600821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.620263 (E_RNA) where: Base-Base interactions energy: -125.320 where: short stacking energy: -56.584 Base-Backbone interact. energy: -1.609 local terms energy: -87.691285 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -3.036 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -258.692419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.692419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.746197 (E_RNA) where: Base-Base interactions energy: -160.348 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.506 local terms energy: -97.892757 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -16.997 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -428.167478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.167478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167478 (E_RNA) where: Base-Base interactions energy: -281.760 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.775 local terms energy: -145.632033 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -401.530807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.530807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.577002 (E_RNA) where: Base-Base interactions energy: -259.649 where: short stacking energy: -116.305 Base-Backbone interact. energy: -1.015 local terms energy: -140.912982 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -34.593 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: 437 Temperature: 1.000000 Total energy: -372.484003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.484003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.525004 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.279 local terms energy: -125.103793 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -390.815251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.815251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.857634 (E_RNA) where: Base-Base interactions energy: -262.056 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.249 local terms energy: -128.552153 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -385.316688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.316688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680711 (E_RNA) where: Base-Base interactions energy: -259.124 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.308 local terms energy: -126.249555 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.972 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -361.371069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.371069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.547766 (E_RNA) where: Base-Base interactions energy: -245.516 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.932 local terms energy: -115.100141 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -285.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.196625 (E_RNA) where: Base-Base interactions energy: -184.174 where: short stacking energy: -80.851 Base-Backbone interact. energy: 1.311 local terms energy: -102.333542 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -18.331 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -262.759736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.759736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.013601 (E_RNA) where: Base-Base interactions energy: -169.579 where: short stacking energy: -67.932 Base-Backbone interact. energy: -1.860 local terms energy: -91.574264 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -14.190 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -259.128601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.128601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.215816 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -67.268 Base-Backbone interact. energy: 1.108 local terms energy: -102.462431 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -16.621 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -219.905241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.940426 (E_RNA) where: Base-Base interactions energy: -144.901 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.481 local terms energy: -74.557995 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: 2.428 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -428.507632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.507632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.513578 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.506 local terms energy: -137.120362 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -33.869 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -417.720991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.720991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.830711 (E_RNA) where: Base-Base interactions energy: -278.606 where: short stacking energy: -123.214 Base-Backbone interact. energy: -1.383 local terms energy: -137.842427 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -377.487024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.487024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.627695 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.379 local terms energy: -132.685999 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -367.619397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.619397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.619397 (E_RNA) where: Base-Base interactions energy: -237.734 where: short stacking energy: -101.775 Base-Backbone interact. energy: -1.093 local terms energy: -128.792170 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -386.155025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.352960 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.332 local terms energy: -137.865212 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -388.057309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.083141 (E_RNA) where: Base-Base interactions energy: -256.490 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.045 local terms energy: -131.548675 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.101 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: 438 Temperature: 1.200000 Total energy: -299.135152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.135152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.238359 (E_RNA) where: Base-Base interactions energy: -193.955 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.053 local terms energy: -105.230527 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -273.318023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.318023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.619730 (E_RNA) where: Base-Base interactions energy: -170.703 where: short stacking energy: -70.771 Base-Backbone interact. energy: -1.298 local terms energy: -101.618477 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -16.572 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -219.811916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.811916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182545 (E_RNA) where: Base-Base interactions energy: -126.490 where: short stacking energy: -60.757 Base-Backbone interact. energy: -1.154 local terms energy: -92.538255 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -11.325 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -237.683659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.683659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.737954 (E_RNA) where: Base-Base interactions energy: -142.868 where: short stacking energy: -58.567 Base-Backbone interact. energy: -1.743 local terms energy: -93.127103 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -10.626 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -428.934644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.934644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990289 (E_RNA) where: Base-Base interactions energy: -290.203 where: short stacking energy: -121.558 Base-Backbone interact. energy: -1.955 local terms energy: -136.831982 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -36.485 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -421.364500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.364500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.397187 (E_RNA) where: Base-Base interactions energy: -289.478 where: short stacking energy: -125.598 Base-Backbone interact. energy: 0.991 local terms energy: -132.910351 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -391.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091814 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.231 local terms energy: -140.934744 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -29.266 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -394.707984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.707984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788348 (E_RNA) where: Base-Base interactions energy: -261.510 where: short stacking energy: -114.088 Base-Backbone interact. energy: -1.674 local terms energy: -131.604105 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -363.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.636329 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -98.049 Base-Backbone interact. energy: -1.103 local terms energy: -115.921175 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -32.249 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -356.658146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.658146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.879443 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.122 local terms energy: -119.474644 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -24.928 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -306.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.405743 (E_RNA) where: Base-Base interactions energy: -194.691 where: short stacking energy: -66.752 Base-Backbone interact. energy: -2.229 local terms energy: -109.485689 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -264.497480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.545458 (E_RNA) where: Base-Base interactions energy: -159.975 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.539 local terms energy: -104.031910 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -14.469 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -212.677286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.677286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.893899 (E_RNA) where: Base-Base interactions energy: -123.218 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.217 local terms energy: -89.459096 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -5.590 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -218.324081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.363522 (E_RNA) where: Base-Base interactions energy: -123.115 where: short stacking energy: -53.594 Base-Backbone interact. energy: -0.539 local terms energy: -94.709421 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -404.315513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.315513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.315513 (E_RNA) where: Base-Base interactions energy: -268.556 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.897 local terms energy: -134.863231 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: -0.000 (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: 440 Temperature: 0.950000 Total energy: -418.458387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.458387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.588463 (E_RNA) where: Base-Base interactions energy: -282.794 where: short stacking energy: -123.405 Base-Backbone interact. energy: -0.676 local terms energy: -135.118225 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -34.760 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -401.003301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014622 (E_RNA) where: Base-Base interactions energy: -273.513 where: short stacking energy: -109.587 Base-Backbone interact. energy: -1.208 local terms energy: -126.294168 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -29.609 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: 440 Temperature: 1.050000 Total energy: -370.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801200 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -119.823 Base-Backbone interact. energy: -1.151 local terms energy: -122.634374 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -375.050673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.050673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153815 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.804 local terms energy: -116.187855 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -29.282 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: 440 Temperature: 1.150000 Total energy: -336.454831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.593923 (E_RNA) where: Base-Base interactions energy: -220.125 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.323 local terms energy: -116.145992 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -295.523243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.523243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.734165 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -85.206 Base-Backbone interact. energy: 0.836 local terms energy: -111.555046 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -23.298 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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -254.528309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.528309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540276 (E_RNA) where: Base-Base interactions energy: -155.586 where: short stacking energy: -66.613 Base-Backbone interact. energy: -1.618 local terms energy: -97.336424 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -12.689 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -206.545722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803694 (E_RNA) where: Base-Base interactions energy: -126.603 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.356 local terms energy: -79.844240 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -4.017 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -182.383692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.383692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.499807 (E_RNA) where: Base-Base interactions energy: -103.451 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.012 local terms energy: -80.037556 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 1.116 (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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -421.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.484907 (E_RNA) where: Base-Base interactions energy: -285.234 where: short stacking energy: -127.703 Base-Backbone interact. energy: 0.640 local terms energy: -136.891161 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -419.600010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.600010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.824936 (E_RNA) where: Base-Base interactions energy: -289.619 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.099 local terms energy: -130.107075 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -393.316054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.316054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.413139 (E_RNA) where: Base-Base interactions energy: -265.444 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.304 local terms energy: -127.665202 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -36.378 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: 441 Temperature: 1.050000 Total energy: -386.150884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.150884 (E_RNA) where: Base-Base interactions energy: -248.591 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.086 local terms energy: -137.473508 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: -0.000 (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: 441 Temperature: 1.100000 Total energy: -368.243744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.243744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.623686 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.048 local terms energy: -123.528633 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -364.223211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.223211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.232992 (E_RNA) where: Base-Base interactions energy: -240.356 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.155 local terms energy: -123.721784 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -31.454 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -295.008802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.008802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.082219 (E_RNA) where: Base-Base interactions energy: -198.183 where: short stacking energy: -83.867 Base-Backbone interact. energy: 1.345 local terms energy: -98.243851 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -242.362681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.362681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.410063 (E_RNA) where: Base-Base interactions energy: -141.326 where: short stacking energy: -65.194 Base-Backbone interact. energy: -0.695 local terms energy: -100.389597 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -8.957 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: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -241.747079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.747079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.793859 (E_RNA) where: Base-Base interactions energy: -154.439 where: short stacking energy: -68.755 Base-Backbone interact. energy: -1.124 local terms energy: -86.231352 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -10.756 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -181.073691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.073691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.983210 (E_RNA) where: Base-Base interactions energy: -98.586 where: short stacking energy: -45.817 Base-Backbone interact. energy: -1.351 local terms energy: -82.045949 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -428.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.432940 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.043 local terms energy: -142.414298 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -412.082816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.082816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.234683 (E_RNA) where: Base-Base interactions energy: -267.378 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.197 local terms energy: -144.659359 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.011 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -397.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.031516 (E_RNA) where: Base-Base interactions energy: -261.851 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.243 local terms energy: -135.937858 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -388.461084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.461084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689467 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -102.617 Base-Backbone interact. energy: -2.045 local terms energy: -134.774479 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -29.186 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -346.541666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.541666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.632911 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.032 local terms energy: -122.079016 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -30.610 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -369.537521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.612205 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -102.797 Base-Backbone interact. energy: -1.702 local terms energy: -119.206850 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -34.844 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: 442 Temperature: 1.200000 Total energy: -310.448811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035345 (E_RNA) where: Base-Base interactions energy: -206.253 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.515 local terms energy: -104.267318 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -212.734016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.734016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.801377 (E_RNA) where: Base-Base interactions energy: -113.588 where: short stacking energy: -47.808 Base-Backbone interact. energy: -1.074 local terms energy: -98.139293 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -5.360 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -243.920489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.920489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.962622 (E_RNA) where: Base-Base interactions energy: -158.183 where: short stacking energy: -68.822 Base-Backbone interact. energy: 1.446 local terms energy: -87.225794 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -15.758 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -208.498639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.498639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.512288 (E_RNA) where: Base-Base interactions energy: -123.856 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.831 local terms energy: -83.825530 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -1.525 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -427.342747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.342747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.421721 (E_RNA) where: Base-Base interactions energy: -281.162 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.349 local terms energy: -145.910420 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -37.428 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -406.378891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.378891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.410266 (E_RNA) where: Base-Base interactions energy: -286.237 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.784 local terms energy: -119.389123 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -30.802 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -389.933649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.933649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.956212 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.625 local terms energy: -129.949176 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -380.103177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139563 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.442 local terms energy: -132.654093 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -33.087 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: 443 Temperature: 1.100000 Total energy: -368.017064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.017064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.135396 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.108 local terms energy: -129.965749 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -28.457 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: 443 Temperature: 1.150000 Total energy: -332.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.845635 (E_RNA) where: Base-Base interactions energy: -218.772 where: short stacking energy: -105.384 Base-Backbone interact. energy: 0.329 local terms energy: -114.402052 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -27.990 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -353.576443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.576443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.589230 (E_RNA) where: Base-Base interactions energy: -239.783 where: short stacking energy: -90.119 Base-Backbone interact. energy: 0.193 local terms energy: -113.999202 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -245.786268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.786268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.962037 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -65.787 Base-Backbone interact. energy: 0.374 local terms energy: -98.324625 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -17.359 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -211.394084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.394084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.440937 (E_RNA) where: Base-Base interactions energy: -125.254 where: short stacking energy: -43.886 Base-Backbone interact. energy: -1.005 local terms energy: -85.182488 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -2.535 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -222.247477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.247477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.757796 (E_RNA) where: Base-Base interactions energy: -130.646 where: short stacking energy: -57.051 Base-Backbone interact. energy: -1.668 local terms energy: -90.444062 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -2.862 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -429.872186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.872186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.038790 (E_RNA) where: Base-Base interactions energy: -282.193 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.050 local terms energy: -147.796306 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.952 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -414.035059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.139617 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.272 local terms energy: -131.852870 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -33.470 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: 444 Temperature: 1.000000 Total energy: -389.206819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.407088 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.112 local terms energy: -122.082795 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -33.599 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -383.744831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.744831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834135 (E_RNA) where: Base-Base interactions energy: -265.462 where: short stacking energy: -103.679 Base-Backbone interact. energy: 0.678 local terms energy: -119.050810 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -31.684 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: 444 Temperature: 1.100000 Total energy: -385.187731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.299616 (E_RNA) where: Base-Base interactions energy: -251.546 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.442 local terms energy: -133.310798 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -356.811005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.811005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.839728 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.601 local terms energy: -105.888266 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -351.473110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.473110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.473110 (E_RNA) where: Base-Base interactions energy: -232.662 where: short stacking energy: -78.934 Base-Backbone interact. energy: -2.499 local terms energy: -116.311992 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.250000 Total energy: -260.938016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.938016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.996259 (E_RNA) where: Base-Base interactions energy: -163.004 where: short stacking energy: -58.248 Base-Backbone interact. energy: -1.320 local terms energy: -96.672995 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -253.184826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.184826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.361353 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.085 local terms energy: -88.344496 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -15.763 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -207.988446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.988446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.027556 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -53.445 Base-Backbone interact. energy: -0.275 local terms energy: -83.297800 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -431.685145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.685145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.718190 (E_RNA) where: Base-Base interactions energy: -293.881 where: short stacking energy: -127.369 Base-Backbone interact. energy: -2.107 local terms energy: -135.730347 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -404.423851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.423851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.425579 (E_RNA) where: Base-Base interactions energy: -274.199 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.561 local terms energy: -129.665691 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -32.103 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -404.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.730894 (E_RNA) where: Base-Base interactions energy: -274.205 where: short stacking energy: -103.692 Base-Backbone interact. energy: 1.680 local terms energy: -132.205759 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -374.097588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097588 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -102.841 Base-Backbone interact. energy: -0.117 local terms energy: -122.559690 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -351.789628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.789628 (E_RNA) where: Base-Base interactions energy: -241.821 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.376 local terms energy: -109.592961 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -348.012349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.012349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.031862 (E_RNA) where: Base-Base interactions energy: -226.691 where: short stacking energy: -94.671 Base-Backbone interact. energy: -1.432 local terms energy: -119.909162 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -289.655638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.655638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.814843 (E_RNA) where: Base-Base interactions energy: -194.456 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.642 local terms energy: -94.716962 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -19.644 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -267.679553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.679553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.838943 (E_RNA) where: Base-Base interactions energy: -167.261 where: short stacking energy: -76.699 Base-Backbone interact. energy: -1.596 local terms energy: -98.981525 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -21.997 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -247.052565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.052565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.065415 (E_RNA) where: Base-Base interactions energy: -147.801 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.096 local terms energy: -99.168515 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -14.944 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -222.828952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.828952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.915488 (E_RNA) where: Base-Base interactions energy: -142.888 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.244 local terms energy: -79.783618 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -407.928636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.928636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.970825 (E_RNA) where: Base-Base interactions energy: -274.674 where: short stacking energy: -106.394 Base-Backbone interact. energy: -1.818 local terms energy: -131.479118 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -31.206 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -407.179625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.349615 (E_RNA) where: Base-Base interactions energy: -269.713 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.048 local terms energy: -137.588581 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -31.358 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -381.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.933474 (E_RNA) where: Base-Base interactions energy: -258.104 where: short stacking energy: -112.294 Base-Backbone interact. energy: -0.293 local terms energy: -123.536133 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -370.950946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.089745 (E_RNA) where: Base-Base interactions energy: -241.754 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.570 local terms energy: -128.766478 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -348.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.873490 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.329 local terms energy: -123.910814 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -335.147407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.473055 (E_RNA) where: Base-Base interactions energy: -232.846 where: short stacking energy: -86.109 Base-Backbone interact. energy: 0.480 local terms energy: -103.107098 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -304.031830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.499397 (E_RNA) where: Base-Base interactions energy: -201.792 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.709 local terms energy: -101.998330 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -253.706181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.706181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.817491 (E_RNA) where: Base-Base interactions energy: -161.635 where: short stacking energy: -73.097 Base-Backbone interact. energy: -0.670 local terms energy: -91.512541 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -10.851 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: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -271.785486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.785486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.838189 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.583 local terms energy: -97.831247 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -21.323 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -223.633522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.633522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.764727 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -51.156 Base-Backbone interact. energy: 0.381 local terms energy: -78.343458 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: 0.065 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -414.426225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.426225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.435019 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.263 local terms energy: -134.788348 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -31.619 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -408.334466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.334466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.448129 (E_RNA) where: Base-Base interactions energy: -279.454 where: short stacking energy: -105.292 Base-Backbone interact. energy: -1.312 local terms energy: -127.682213 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -397.621547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.621547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.209918 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.246 local terms energy: -128.365189 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -363.782518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.782518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.844232 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.252 local terms energy: -131.241072 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -27.540 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: 447 Temperature: 1.100000 Total energy: -364.038765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.038765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.038765 (E_RNA) where: Base-Base interactions energy: -242.298 where: short stacking energy: -107.814 Base-Backbone interact. energy: 1.488 local terms energy: -123.228535 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -348.019550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.019550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159984 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.117 local terms energy: -124.825024 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -317.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.447163 (E_RNA) where: Base-Base interactions energy: -205.694 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.444 local terms energy: -111.308797 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -206.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.123778 (E_RNA) where: Base-Base interactions energy: -116.102 where: short stacking energy: -61.633 Base-Backbone interact. energy: -0.702 local terms energy: -92.320003 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -216.489540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.694549 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.231 local terms energy: -83.676315 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -6.812 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -244.896740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.896740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.353429 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -67.678 Base-Backbone interact. energy: -0.152 local terms energy: -99.955540 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -17.592 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: 448 Temperature: 0.900000 Total energy: -416.849478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.849478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849478 (E_RNA) where: Base-Base interactions energy: -278.000 where: short stacking energy: -109.797 Base-Backbone interact. energy: -1.053 local terms energy: -137.797215 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -408.942953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.942953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.370441 (E_RNA) where: Base-Base interactions energy: -281.167 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.533 local terms energy: -127.669787 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -31.135 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -415.666451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.666451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.811546 (E_RNA) where: Base-Base interactions energy: -276.213 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.014 local terms energy: -139.584190 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -361.360435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.360435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373683 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -100.482 Base-Backbone interact. energy: -2.184 local terms energy: -121.050773 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -389.053949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.053949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256249 (E_RNA) where: Base-Base interactions energy: -268.568 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.177 local terms energy: -120.510514 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -29.842 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -333.392899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.504664 (E_RNA) where: Base-Base interactions energy: -223.401 where: short stacking energy: -97.117 Base-Backbone interact. energy: 0.149 local terms energy: -110.252309 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -343.687418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.215849 (E_RNA) where: Base-Base interactions energy: -231.592 where: short stacking energy: -99.674 Base-Backbone interact. energy: 0.559 local terms energy: -113.182539 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -230.832030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.832030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.006274 (E_RNA) where: Base-Base interactions energy: -133.816 where: short stacking energy: -57.004 Base-Backbone interact. energy: -1.013 local terms energy: -96.177015 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -5.197 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -237.050745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.050745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.522402 (E_RNA) where: Base-Base interactions energy: -146.177 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.498 local terms energy: -90.846844 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -13.623 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -203.302076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.302076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.311600 (E_RNA) where: Base-Base interactions energy: -115.023 where: short stacking energy: -44.254 Base-Backbone interact. energy: -1.119 local terms energy: -87.170188 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -402.675468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.675468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.722309 (E_RNA) where: Base-Base interactions energy: -269.269 where: short stacking energy: -115.259 Base-Backbone interact. energy: -2.104 local terms energy: -131.349834 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -415.033016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.033016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.033016 (E_RNA) where: Base-Base interactions energy: -279.700 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.633 local terms energy: -134.700426 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -408.092456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.323337 (E_RNA) where: Base-Base interactions energy: -272.312 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.968 local terms energy: -135.042771 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.254 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -350.136000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.136000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.305520 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.839 local terms energy: -118.326626 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -353.488350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.500716 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.210 local terms energy: -122.953829 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -345.990116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.990116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074190 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -94.877 Base-Backbone interact. energy: -1.651 local terms energy: -104.012730 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -343.061085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.235944 (E_RNA) where: Base-Base interactions energy: -244.759 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.222 local terms energy: -98.255425 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -25.397 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: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -210.854013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.854013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981352 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -59.286 Base-Backbone interact. energy: 1.066 local terms energy: -86.563465 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -9.756 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -230.178892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.251896 (E_RNA) where: Base-Base interactions energy: -132.988 where: short stacking energy: -52.010 Base-Backbone interact. energy: -0.484 local terms energy: -96.779535 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -11.509 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -195.639414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.639414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.948349 (E_RNA) where: Base-Base interactions energy: -111.939 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.149 local terms energy: -83.860643 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -6.481 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -422.407220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.407220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432073 (E_RNA) where: Base-Base interactions energy: -272.471 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.821 local terms energy: -149.140742 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.729 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -404.525346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.525346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.525346 (E_RNA) where: Base-Base interactions energy: -271.123 where: short stacking energy: -109.263 Base-Backbone interact. energy: -0.305 local terms energy: -133.097308 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -394.591428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.591428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701565 (E_RNA) where: Base-Base interactions energy: -266.819 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.847 local terms energy: -127.034654 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -335.827857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.827857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.010582 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.381 local terms energy: -122.633879 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -347.713366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.713366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.853891 (E_RNA) where: Base-Base interactions energy: -231.171 where: short stacking energy: -99.813 Base-Backbone interact. energy: -1.771 local terms energy: -114.912535 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -346.016656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.471649 (E_RNA) where: Base-Base interactions energy: -219.084 where: short stacking energy: -97.479 Base-Backbone interact. energy: -0.072 local terms energy: -127.315687 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -342.240220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.240220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.434274 (E_RNA) where: Base-Base interactions energy: -231.935 where: short stacking energy: -108.701 Base-Backbone interact. energy: 2.227 local terms energy: -112.726662 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -26.757 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -225.786137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.718688 (E_RNA) where: Base-Base interactions energy: -141.184 where: short stacking energy: -66.163 Base-Backbone interact. energy: 0.570 local terms energy: -86.105414 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -228.402767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.402767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.562755 (E_RNA) where: Base-Base interactions energy: -143.865 where: short stacking energy: -59.599 Base-Backbone interact. energy: 0.523 local terms energy: -85.220662 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -11.694 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -220.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.537037 (E_RNA) where: Base-Base interactions energy: -133.314 where: short stacking energy: -67.311 Base-Backbone interact. energy: 1.962 local terms energy: -89.185291 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -423.429879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.429879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.458446 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.064 local terms energy: -135.719145 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.143 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -419.400502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.400502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.576552 (E_RNA) where: Base-Base interactions energy: -280.436 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.367 local terms energy: -138.773343 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.702 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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -416.207397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.236497 (E_RNA) where: Base-Base interactions energy: -283.052 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.710 local terms energy: -132.474543 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -33.190 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -339.687009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.687009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.786930 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.325 local terms energy: -123.970634 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -26.426 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -343.567656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.567656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.115365 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.006 local terms energy: -128.735198 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -335.995003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.995003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.181645 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -88.986 Base-Backbone interact. energy: -1.221 local terms energy: -116.896368 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -313.032475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.032475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134440 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.503 local terms energy: -108.352273 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -20.996 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -253.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.532470 (E_RNA) where: Base-Base interactions energy: -142.997 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.742 local terms energy: -109.793572 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -215.884499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.884499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.949713 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.191 local terms energy: -87.199170 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -10.560 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -218.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581316 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.435 local terms energy: -86.264870 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -419.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.723652 (E_RNA) where: Base-Base interactions energy: -277.505 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.113 local terms energy: -142.105570 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.543 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: 452 Temperature: 0.950000 Total energy: -407.019433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.019433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.221397 (E_RNA) where: Base-Base interactions energy: -264.796 where: short stacking energy: -122.999 Base-Backbone interact. energy: -1.001 local terms energy: -141.424668 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -400.349495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.349495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377627 (E_RNA) where: Base-Base interactions energy: -267.580 where: short stacking energy: -117.652 Base-Backbone interact. energy: -0.885 local terms energy: -131.912852 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -353.359410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.359410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.460037 (E_RNA) where: Base-Base interactions energy: -229.082 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.870 local terms energy: -123.507989 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -24.453 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -362.176498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.176498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.277046 (E_RNA) where: Base-Base interactions energy: -239.496 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.288 local terms energy: -122.492658 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -28.465 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -319.002323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.002323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180811 (E_RNA) where: Base-Base interactions energy: -195.890 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.150 local terms energy: -123.141105 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -301.319554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.319554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.867515 (E_RNA) where: Base-Base interactions energy: -185.676 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.599 local terms energy: -115.592646 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -23.175 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -271.586710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.586710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.666628 (E_RNA) where: Base-Base interactions energy: -160.107 where: short stacking energy: -61.073 Base-Backbone interact. energy: -1.822 local terms energy: -109.737812 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -12.470 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -253.187213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.187213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.230356 (E_RNA) where: Base-Base interactions energy: -163.047 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.186 local terms energy: -89.996708 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -14.017 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -217.578123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.578123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.079093 (E_RNA) where: Base-Base interactions energy: -141.982 where: short stacking energy: -57.555 Base-Backbone interact. energy: 0.203 local terms energy: -76.299599 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -417.928187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.928187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.936096 (E_RNA) where: Base-Base interactions energy: -277.304 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.108 local terms energy: -140.523972 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -397.964229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.964229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115505 (E_RNA) where: Base-Base interactions energy: -258.394 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.289 local terms energy: -139.432075 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -382.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.509292 (E_RNA) where: Base-Base interactions energy: -265.570 where: short stacking energy: -105.683 Base-Backbone interact. energy: 0.573 local terms energy: -117.512068 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -381.317688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.317688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.446022 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.824 local terms energy: -119.592719 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -350.109252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.109252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121204 (E_RNA) where: Base-Base interactions energy: -218.768 where: short stacking energy: -93.387 Base-Backbone interact. energy: -1.159 local terms energy: -130.194737 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -315.913415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.913415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943619 (E_RNA) where: Base-Base interactions energy: -197.506 where: short stacking energy: -89.276 Base-Backbone interact. energy: -1.513 local terms energy: -116.923888 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -275.725188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.725188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773313 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -82.026 Base-Backbone interact. energy: 2.676 local terms energy: -104.990081 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -259.491353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.491353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.701586 (E_RNA) where: Base-Base interactions energy: -162.293 where: short stacking energy: -67.848 Base-Backbone interact. energy: 2.410 local terms energy: -99.818497 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -17.052 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -231.891405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.058122 (E_RNA) where: Base-Base interactions energy: -143.922 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.102 local terms energy: -88.034235 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -13.451 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -181.472318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.472318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.506455 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -45.813 Base-Backbone interact. energy: 2.591 local terms energy: -67.772459 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -426.290504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.290504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.422267 (E_RNA) where: Base-Base interactions energy: -288.469 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.514 local terms energy: -137.439021 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -414.922786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.922786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.095751 (E_RNA) where: Base-Base interactions energy: -282.576 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.414 local terms energy: -132.106086 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -27.829 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -402.670108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.670108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.895335 (E_RNA) where: Base-Base interactions energy: -273.159 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.197 local terms energy: -129.539072 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -30.218 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: 454 Temperature: 1.050000 Total energy: -380.389716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.754421 (E_RNA) where: Base-Base interactions energy: -260.452 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.172 local terms energy: -120.130872 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -34.054 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -342.380509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.380509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.480466 (E_RNA) where: Base-Base interactions energy: -227.814 where: short stacking energy: -100.586 Base-Backbone interact. energy: 0.787 local terms energy: -115.453798 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -24.230 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -330.698968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.698968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.714685 (E_RNA) where: Base-Base interactions energy: -216.692 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.230 local terms energy: -113.792742 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -250.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.810652 (E_RNA) where: Base-Base interactions energy: -170.234 where: short stacking energy: -47.540 Base-Backbone interact. energy: 0.492 local terms energy: -81.069022 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -241.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275888 (E_RNA) where: Base-Base interactions energy: -154.491 where: short stacking energy: -53.122 Base-Backbone interact. energy: -1.227 local terms energy: -85.558037 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -13.169 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -230.306987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.306987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.358089 (E_RNA) where: Base-Base interactions energy: -138.220 where: short stacking energy: -53.079 Base-Backbone interact. energy: -0.963 local terms energy: -91.174891 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -12.109 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -188.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628116 (E_RNA) where: Base-Base interactions energy: -102.345 where: short stacking energy: -55.941 Base-Backbone interact. energy: 2.182 local terms energy: -89.465486 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -9.352 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -418.317821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.317821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.353050 (E_RNA) where: Base-Base interactions energy: -277.243 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.163 local terms energy: -140.947643 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -36.135 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -397.252800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.252800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.252800 (E_RNA) where: Base-Base interactions energy: -265.591 where: short stacking energy: -112.150 Base-Backbone interact. energy: -1.151 local terms energy: -130.510433 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -389.583616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.644942 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.329 local terms energy: -121.040631 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -37.252 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -388.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.313006 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.494 local terms energy: -127.390224 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -29.235 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: 455 Temperature: 1.100000 Total energy: -369.917084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.085545 (E_RNA) where: Base-Base interactions energy: -246.818 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.810 local terms energy: -122.457936 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -317.568847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.568847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.689055 (E_RNA) where: Base-Base interactions energy: -206.296 where: short stacking energy: -87.581 Base-Backbone interact. energy: -0.369 local terms energy: -111.023957 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -256.605549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.605549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.707226 (E_RNA) where: Base-Base interactions energy: -156.162 where: short stacking energy: -74.509 Base-Backbone interact. energy: 0.576 local terms energy: -101.121176 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -10.939 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: 455 Temperature: 1.250000 Total energy: -243.358117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.358117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.533173 (E_RNA) where: Base-Base interactions energy: -148.615 where: short stacking energy: -66.036 Base-Backbone interact. energy: 0.587 local terms energy: -95.504314 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -9.121 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -228.869275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.869275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.963125 (E_RNA) where: Base-Base interactions energy: -143.215 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.912 local terms energy: -84.836590 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -3.299 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -190.711126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.405251 (E_RNA) where: Base-Base interactions energy: -102.191 where: short stacking energy: -45.344 Base-Backbone interact. energy: -1.274 local terms energy: -87.940301 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -427.442924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.442924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.584375 (E_RNA) where: Base-Base interactions energy: -291.587 where: short stacking energy: -118.301 Base-Backbone interact. energy: -0.183 local terms energy: -135.814920 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.825 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: 456 Temperature: 0.950000 Total energy: -411.126253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.126253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.126253 (E_RNA) where: Base-Base interactions energy: -275.990 where: short stacking energy: -114.785 Base-Backbone interact. energy: 2.038 local terms energy: -137.173984 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -422.608794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.608794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.640648 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.892 local terms energy: -137.327164 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -404.765390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.765390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.779456 (E_RNA) where: Base-Base interactions energy: -261.182 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.509 local terms energy: -143.089031 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -359.262611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.262611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.294319 (E_RNA) where: Base-Base interactions energy: -236.242 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.027 local terms energy: -123.025350 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -30.043 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -317.234434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440131 (E_RNA) where: Base-Base interactions energy: -190.600 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.325 local terms energy: -126.515018 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -292.550175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.569265 (E_RNA) where: Base-Base interactions energy: -180.004 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.145 local terms energy: -112.420524 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -18.933 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -260.054750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.054750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.066903 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -61.394 Base-Backbone interact. energy: -1.121 local terms energy: -88.236921 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -5.698 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -232.717827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.717827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.402060 (E_RNA) where: Base-Base interactions energy: -133.919 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.745 local terms energy: -100.738503 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -205.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.132472 (E_RNA) where: Base-Base interactions energy: -111.594 where: short stacking energy: -48.927 Base-Backbone interact. energy: -0.425 local terms energy: -93.113424 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.682 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -427.137079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.137079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.169012 (E_RNA) where: Base-Base interactions energy: -291.505 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.176 local terms energy: -135.488532 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -35.553 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -416.084967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.195890 (E_RNA) where: Base-Base interactions energy: -276.804 where: short stacking energy: -128.122 Base-Backbone interact. energy: -0.719 local terms energy: -138.672612 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -38.380 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: 457 Temperature: 1.000000 Total energy: -405.185855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.185855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.282003 (E_RNA) where: Base-Base interactions energy: -280.306 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.267 local terms energy: -124.709172 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -34.610 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: 457 Temperature: 1.050000 Total energy: -381.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.909504 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -112.855 Base-Backbone interact. energy: -1.076 local terms energy: -121.903749 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -356.066881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.066881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.166764 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.217 local terms energy: -117.097626 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.302 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -313.310962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.310962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.368008 (E_RNA) where: Base-Base interactions energy: -203.832 where: short stacking energy: -78.138 Base-Backbone interact. energy: 1.278 local terms energy: -110.814300 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -22.475 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -309.207443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.207443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.337879 (E_RNA) where: Base-Base interactions energy: -194.445 where: short stacking energy: -74.864 Base-Backbone interact. energy: -0.297 local terms energy: -114.595302 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -266.296496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.296496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473017 (E_RNA) where: Base-Base interactions energy: -166.068 where: short stacking energy: -72.607 Base-Backbone interact. energy: -1.306 local terms energy: -99.099830 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -16.271 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -222.081655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.081655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.883890 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -58.824 Base-Backbone interact. energy: -0.747 local terms energy: -83.720533 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -8.895 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -188.381266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.574492 (E_RNA) where: Base-Base interactions energy: -108.572 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.455 local terms energy: -79.547839 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: 0.290 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -428.841479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.841479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888244 (E_RNA) where: Base-Base interactions energy: -275.245 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.977 local terms energy: -152.665746 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -39.005 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -419.308025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.308025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.417953 (E_RNA) where: Base-Base interactions energy: -279.031 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.903 local terms energy: -139.483848 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -39.512 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -385.755020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.755020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.929667 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.255 local terms energy: -119.813313 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -33.511 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -371.603591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.603591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.686126 (E_RNA) where: Base-Base interactions energy: -246.596 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.258 local terms energy: -124.831721 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -372.366581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.366581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.580573 (E_RNA) where: Base-Base interactions energy: -251.633 where: short stacking energy: -108.317 Base-Backbone interact. energy: -1.736 local terms energy: -119.211741 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -28.899 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -328.307454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.307454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407820 (E_RNA) where: Base-Base interactions energy: -225.255 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.494 local terms energy: -102.658172 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -16.064 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -274.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.837082 (E_RNA) where: Base-Base interactions energy: -165.543 where: short stacking energy: -77.174 Base-Backbone interact. energy: -0.268 local terms energy: -109.025919 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -16.694 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -292.124056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.124056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.209017 (E_RNA) where: Base-Base interactions energy: -187.936 where: short stacking energy: -74.199 Base-Backbone interact. energy: -0.392 local terms energy: -103.881117 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -233.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.402338 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.487 local terms energy: -83.784213 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -5.545 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -260.965913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.965913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.140961 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -63.754 Base-Backbone interact. energy: 2.434 local terms energy: -105.550392 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -426.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.044756 (E_RNA) where: Base-Base interactions energy: -284.677 where: short stacking energy: -127.112 Base-Backbone interact. energy: 0.133 local terms energy: -141.501121 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -0.000 (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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -433.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.957337 (E_RNA) where: Base-Base interactions energy: -287.999 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.730 local terms energy: -145.228356 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -405.566549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.566549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.813290 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.236 local terms energy: -133.578570 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -379.598019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.598019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.640740 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -114.695 Base-Backbone interact. energy: 1.546 local terms energy: -122.172042 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -369.096223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.096223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.475871 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.320 local terms energy: -105.709027 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -339.417189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.417189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.560228 (E_RNA) where: Base-Base interactions energy: -243.873 where: short stacking energy: -91.803 Base-Backbone interact. energy: 3.291 local terms energy: -98.978355 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -295.468817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.468817 (E_RNA) where: Base-Base interactions energy: -191.510 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.033 local terms energy: -103.925771 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -21.550 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -259.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.088635 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -59.715 Base-Backbone interact. energy: 2.530 local terms energy: -91.437494 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -15.725 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -263.636551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.636551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.751005 (E_RNA) where: Base-Base interactions energy: -170.291 where: short stacking energy: -78.444 Base-Backbone interact. energy: 3.433 local terms energy: -96.892888 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -225.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.314807 (E_RNA) where: Base-Base interactions energy: -133.544 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.740 local terms energy: -91.030839 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -427.844154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.844154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.856803 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -127.424 Base-Backbone interact. energy: -1.147 local terms energy: -138.697895 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -41.187 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -422.821470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.821470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.865192 (E_RNA) where: Base-Base interactions energy: -279.289 where: short stacking energy: -120.652 Base-Backbone interact. energy: 0.137 local terms energy: -143.713635 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -36.348 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -406.932137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.932137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.977971 (E_RNA) where: Base-Base interactions energy: -278.429 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.146 local terms energy: -128.402949 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -37.223 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -390.101377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.101377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158817 (E_RNA) where: Base-Base interactions energy: -265.155 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.296 local terms energy: -124.707544 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -330.277004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.277004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.335287 (E_RNA) where: Base-Base interactions energy: -211.950 where: short stacking energy: -86.045 Base-Backbone interact. energy: 0.064 local terms energy: -118.449284 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -26.201 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: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -350.890943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441438 (E_RNA) where: Base-Base interactions energy: -223.785 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.193 local terms energy: -127.463700 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -271.270449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.286282 (E_RNA) where: Base-Base interactions energy: -166.094 where: short stacking energy: -80.523 Base-Backbone interact. energy: 0.349 local terms energy: -105.541314 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -282.387882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.387882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.616760 (E_RNA) where: Base-Base interactions energy: -183.867 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.037 local terms energy: -98.712284 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -268.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.709213 (E_RNA) where: Base-Base interactions energy: -161.986 where: short stacking energy: -75.472 Base-Backbone interact. energy: 0.612 local terms energy: -107.334885 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -18.552 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -236.465684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.465684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510188 (E_RNA) where: Base-Base interactions energy: -151.937 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.247 local terms energy: -84.326431 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -432.933934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.933934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.979210 (E_RNA) where: Base-Base interactions energy: -283.460 where: short stacking energy: -129.637 Base-Backbone interact. energy: -1.467 local terms energy: -148.052468 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -41.843 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: 461 Temperature: 0.950000 Total energy: -408.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.274832 (E_RNA) where: Base-Base interactions energy: -280.181 where: short stacking energy: -113.233 Base-Backbone interact. energy: 0.519 local terms energy: -128.612803 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -39.021 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -387.342320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.342320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.370291 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -106.007 Base-Backbone interact. energy: -1.472 local terms energy: -126.191635 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -31.654 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: 461 Temperature: 1.050000 Total energy: -399.818413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.818413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.863479 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -105.729 Base-Backbone interact. energy: -1.625 local terms energy: -132.694826 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -35.364 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -294.054418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236871 (E_RNA) where: Base-Base interactions energy: -183.268 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.915 local terms energy: -110.054369 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -352.285101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.285101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.486388 (E_RNA) where: Base-Base interactions energy: -232.546 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.931 local terms energy: -119.008984 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -243.834227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.835256 (E_RNA) where: Base-Base interactions energy: -145.327 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.170 local terms energy: -98.337450 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -290.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.014265 (E_RNA) where: Base-Base interactions energy: -199.747 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.482 local terms energy: -90.785483 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -20.342 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -270.725026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.725026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.200997 (E_RNA) where: Base-Base interactions energy: -175.453 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.582 local terms energy: -95.165500 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -10.698 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -251.356658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.356658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.375343 (E_RNA) where: Base-Base interactions energy: -146.818 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.076 local terms energy: -104.481628 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -423.115268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.115268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.127496 (E_RNA) where: Base-Base interactions energy: -282.286 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.545 local terms energy: -140.296590 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.860 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: 462 Temperature: 0.950000 Total energy: -408.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.413395 (E_RNA) where: Base-Base interactions energy: -277.271 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.269 local terms energy: -130.874050 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -405.212959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.212959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.224682 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.476 local terms energy: -137.378422 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.954 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -386.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850178 (E_RNA) where: Base-Base interactions energy: -254.913 where: short stacking energy: -105.802 Base-Backbone interact. energy: -0.303 local terms energy: -131.633849 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -33.985 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -375.569778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.569778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638935 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -100.648 Base-Backbone interact. energy: -1.038 local terms energy: -126.155927 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -31.514 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -338.725384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.725384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.028814 (E_RNA) where: Base-Base interactions energy: -225.118 where: short stacking energy: -98.935 Base-Backbone interact. energy: -1.211 local terms energy: -112.699792 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -27.164 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: 462 Temperature: 1.200000 Total energy: -260.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.514635 (E_RNA) where: Base-Base interactions energy: -161.488 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.635 local terms energy: -98.391867 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -228.958286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.958286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266159 (E_RNA) where: Base-Base interactions energy: -131.330 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.163 local terms energy: -97.773373 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -9.978 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -258.522173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.522173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.599768 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.704 local terms energy: -87.059617 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -14.400 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -260.603554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.603554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.630255 (E_RNA) where: Base-Base interactions energy: -161.137 where: short stacking energy: -62.102 Base-Backbone interact. energy: -0.737 local terms energy: -98.756250 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -15.006 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: 463 Temperature: 0.900000 Total energy: -426.196934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.196934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.433254 (E_RNA) where: Base-Base interactions energy: -280.865 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.064 local terms energy: -145.503817 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -412.166877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.166877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.174680 (E_RNA) where: Base-Base interactions energy: -280.743 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.324 local terms energy: -131.107453 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -29.599 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: 463 Temperature: 1.000000 Total energy: -411.214243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.246468 (E_RNA) where: Base-Base interactions energy: -271.808 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.219 local terms energy: -139.219647 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -41.240 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -381.111909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.111909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.224060 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -107.948 Base-Backbone interact. energy: 0.109 local terms energy: -129.905739 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -375.907648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.907648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006175 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.110 local terms energy: -122.629155 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -31.691 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -351.549844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.549844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.615154 (E_RNA) where: Base-Base interactions energy: -232.584 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.446 local terms energy: -118.584915 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -28.430 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -296.760254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.760254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.808816 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.381 local terms energy: -88.308040 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -266.479224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.730126 (E_RNA) where: Base-Base interactions energy: -178.652 where: short stacking energy: -88.168 Base-Backbone interact. energy: -1.042 local terms energy: -87.035909 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -13.850 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -264.823935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.823935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.272418 (E_RNA) where: Base-Base interactions energy: -172.010 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.169 local terms energy: -93.092906 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: 1.902 tors. eta vs tors. theta energy: -21.953 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: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -242.500997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.500997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.502223 (E_RNA) where: Base-Base interactions energy: -140.901 where: short stacking energy: -68.790 Base-Backbone interact. energy: 1.735 local terms energy: -103.336119 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -11.874 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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -426.179661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.274111 (E_RNA) where: Base-Base interactions energy: -288.203 where: short stacking energy: -127.684 Base-Backbone interact. energy: -0.087 local terms energy: -137.984139 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -38.366 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: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -421.941311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.941311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.156427 (E_RNA) where: Base-Base interactions energy: -284.822 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.030 local terms energy: -137.303728 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -411.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.931358 (E_RNA) where: Base-Base interactions energy: -276.420 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.076 local terms energy: -135.435199 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -36.411 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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -370.962262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.962262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.065175 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.288 local terms energy: -123.285831 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -32.821 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -359.104319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.154830 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -103.201 Base-Backbone interact. energy: 0.357 local terms energy: -130.432799 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -366.513117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.554408 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.061 local terms energy: -125.733697 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -285.033644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.033644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.171605 (E_RNA) where: Base-Base interactions energy: -187.846 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.777 local terms energy: -96.548332 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -292.827086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.827086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.013337 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.583 local terms energy: -96.479267 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -18.411 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -246.155987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.155987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.228559 (E_RNA) where: Base-Base interactions energy: -139.886 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.571 local terms energy: -105.771405 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -23.152 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -242.617982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.617982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.648467 (E_RNA) where: Base-Base interactions energy: -147.181 where: short stacking energy: -59.667 Base-Backbone interact. energy: -1.003 local terms energy: -94.464928 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -427.289127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.289127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.338650 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.047 local terms energy: -139.710523 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -36.312 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: 465 Temperature: 0.950000 Total energy: -416.433846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.497792 (E_RNA) where: Base-Base interactions energy: -283.675 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.014 local terms energy: -132.809535 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.874 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -421.508731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.508731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.735647 (E_RNA) where: Base-Base interactions energy: -278.780 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.089 local terms energy: -142.866757 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -37.693 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -357.392831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.392831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.414730 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -111.485 Base-Backbone interact. energy: -1.029 local terms energy: -112.794137 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -34.771 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -347.557427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.557427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.613414 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -90.411 Base-Backbone interact. energy: 0.231 local terms energy: -110.004798 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -353.526671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.526671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.725665 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -97.412 Base-Backbone interact. energy: -1.362 local terms energy: -121.798308 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.695 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -276.333177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.333177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.425771 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -81.032 Base-Backbone interact. energy: -1.175 local terms energy: -99.498258 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -11.636 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -267.942784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.942784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.064807 (E_RNA) where: Base-Base interactions energy: -169.259 where: short stacking energy: -67.912 Base-Backbone interact. energy: 0.026 local terms energy: -98.832055 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -13.166 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -253.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.633212 (E_RNA) where: Base-Base interactions energy: -159.519 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.171 local terms energy: -93.942965 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -13.802 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -222.971726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.971726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.274593 (E_RNA) where: Base-Base interactions energy: -143.171 where: short stacking energy: -66.875 Base-Backbone interact. energy: -1.120 local terms energy: -78.983371 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -422.412150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.412150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.464470 (E_RNA) where: Base-Base interactions energy: -286.247 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.839 local terms energy: -135.378713 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.508 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: 466 Temperature: 0.950000 Total energy: -420.079870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.079870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.190473 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.405 local terms energy: -142.028467 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.222 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: 466 Temperature: 1.000000 Total energy: -409.566446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.566446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.755977 (E_RNA) where: Base-Base interactions energy: -281.624 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.633 local terms energy: -127.499642 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -31.681 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -356.626966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.626966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640483 (E_RNA) where: Base-Base interactions energy: -232.570 where: short stacking energy: -91.486 Base-Backbone interact. energy: 0.328 local terms energy: -124.398212 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -373.944067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.944067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.991085 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.839 local terms energy: -116.752703 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -28.417 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -363.724113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.724113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.313553 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.046 local terms energy: -120.616245 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -307.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084064 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.156 local terms energy: -105.731973 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.783 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -254.043895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.043895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.222102 (E_RNA) where: Base-Base interactions energy: -147.117 where: short stacking energy: -61.107 Base-Backbone interact. energy: 0.982 local terms energy: -108.086571 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -10.070 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -235.620676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.620676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.805020 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.003 local terms energy: -93.038683 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -233.925063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.925063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.141030 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -65.318 Base-Backbone interact. energy: 0.893 local terms energy: -89.519176 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -5.686 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: 467 Temperature: 0.900000 Total energy: -428.866614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.005804 (E_RNA) where: Base-Base interactions energy: -281.563 where: short stacking energy: -128.415 Base-Backbone interact. energy: 1.262 local terms energy: -148.705123 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -420.840610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.040778 (E_RNA) where: Base-Base interactions energy: -277.855 where: short stacking energy: -123.618 Base-Backbone interact. energy: 0.447 local terms energy: -143.632783 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -37.709 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: 467 Temperature: 1.000000 Total energy: -390.747405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.932721 (E_RNA) where: Base-Base interactions energy: -264.471 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.123 local terms energy: -126.338221 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -36.030 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -377.843484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.843484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.902838 (E_RNA) where: Base-Base interactions energy: -256.092 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.115 local terms energy: -121.696010 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -376.235097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.235097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.246520 (E_RNA) where: Base-Base interactions energy: -241.555 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.601 local terms energy: -134.090983 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -349.081863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.081863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.119259 (E_RNA) where: Base-Base interactions energy: -235.922 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.452 local terms energy: -112.745277 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -24.522 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -340.136499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.136499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.620682 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.075 local terms energy: -110.735082 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -244.699391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.045202 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -67.331 Base-Backbone interact. energy: 0.477 local terms energy: -97.455531 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -14.463 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -228.647520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.647520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.929837 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.863 local terms energy: -101.245582 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -5.697 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -246.462937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.462937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.570996 (E_RNA) where: Base-Base interactions energy: -152.346 where: short stacking energy: -65.586 Base-Backbone interact. energy: -1.252 local terms energy: -92.973367 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -427.947432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.947432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.040015 (E_RNA) where: Base-Base interactions energy: -289.556 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.269 local terms energy: -138.215508 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -410.550602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.550602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.570388 (E_RNA) where: Base-Base interactions energy: -278.998 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.340 local terms energy: -131.232902 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.523 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -394.716985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721387 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -111.931 Base-Backbone interact. energy: -1.332 local terms energy: -128.141254 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -29.635 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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -377.627440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.637418 (E_RNA) where: Base-Base interactions energy: -251.853 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.106 local terms energy: -125.678631 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -374.279612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.329054 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.097 local terms energy: -121.261616 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -326.175510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.175510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.246979 (E_RNA) where: Base-Base interactions energy: -219.411 where: short stacking energy: -95.513 Base-Backbone interact. energy: 0.501 local terms energy: -107.337091 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -26.046 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -317.499063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.499063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.791094 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.429 local terms energy: -110.184399 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -27.828 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -249.143622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.143622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156593 (E_RNA) where: Base-Base interactions energy: -149.674 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.825 local terms energy: -98.657333 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -8.344 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -262.178349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.178349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.309312 (E_RNA) where: Base-Base interactions energy: -164.025 where: short stacking energy: -76.979 Base-Backbone interact. energy: 1.109 local terms energy: -99.393058 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -15.610 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -213.925691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.925691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.925691 (E_RNA) where: Base-Base interactions energy: -116.917 where: short stacking energy: -48.650 Base-Backbone interact. energy: -2.125 local terms energy: -94.884269 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -435.975060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.975060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.063849 (E_RNA) where: Base-Base interactions energy: -288.784 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.442 local terms energy: -146.837521 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.698 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -396.463641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463641 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.864 local terms energy: -130.265636 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: -0.000 (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: 469 Temperature: 1.000000 Total energy: -395.544866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.564678 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.064 local terms energy: -122.665246 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -33.241 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: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -388.536472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.536472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.545365 (E_RNA) where: Base-Base interactions energy: -254.027 where: short stacking energy: -109.964 Base-Backbone interact. energy: -0.058 local terms energy: -134.460451 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -377.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767545 (E_RNA) where: Base-Base interactions energy: -259.157 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.006 local terms energy: -118.603771 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -353.396875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.484758 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -97.140 Base-Backbone interact. energy: 0.196 local terms energy: -124.930085 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -317.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639157 (E_RNA) where: Base-Base interactions energy: -205.529 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.356 local terms energy: -111.753890 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -285.036058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.038361 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.200 local terms energy: -111.611356 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -19.609 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -241.309925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.309925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.571691 (E_RNA) where: Base-Base interactions energy: -146.984 where: short stacking energy: -71.429 Base-Backbone interact. energy: 1.719 local terms energy: -96.306638 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -15.081 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -188.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.179223 (E_RNA) where: Base-Base interactions energy: -106.538 where: short stacking energy: -53.348 Base-Backbone interact. energy: 7.587 local terms energy: -93.228788 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -427.527748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.527748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.539467 (E_RNA) where: Base-Base interactions energy: -282.573 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.091 local terms energy: -144.874930 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -38.989 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -413.513359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.513359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.646429 (E_RNA) where: Base-Base interactions energy: -280.356 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.142 local terms energy: -133.148273 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -32.090 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -391.874499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.874499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912005 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.865 local terms energy: -140.420731 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.590 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: 470 Temperature: 1.050000 Total energy: -382.583656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.583656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.583656 (E_RNA) where: Base-Base interactions energy: -255.015 where: short stacking energy: -109.012 Base-Backbone interact. energy: 0.232 local terms energy: -127.799854 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -381.184084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.184084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.292586 (E_RNA) where: Base-Base interactions energy: -249.454 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.271 local terms energy: -131.567600 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -35.355 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -347.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750224 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -107.932 Base-Backbone interact. energy: -1.737 local terms energy: -108.211373 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -24.015 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -284.980563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.980563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.036986 (E_RNA) where: Base-Base interactions energy: -185.810 where: short stacking energy: -77.525 Base-Backbone interact. energy: -1.703 local terms energy: -97.523516 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -20.276 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: 470 Temperature: 1.250000 Total energy: -290.713711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.713711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.844532 (E_RNA) where: Base-Base interactions energy: -175.342 where: short stacking energy: -80.147 Base-Backbone interact. energy: 0.181 local terms energy: -115.684295 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -23.253 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -177.571915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.571915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.119938 (E_RNA) where: Base-Base interactions energy: -106.920 where: short stacking energy: -42.050 Base-Backbone interact. energy: -0.478 local terms energy: -70.721832 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: 1.228 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -206.125921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.125921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.612798 (E_RNA) where: Base-Base interactions energy: -117.821 where: short stacking energy: -58.014 Base-Backbone interact. energy: 0.441 local terms energy: -89.232073 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -426.758367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.758367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.758367 (E_RNA) where: Base-Base interactions energy: -284.365 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.534 local terms energy: -141.859478 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -411.943445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.943445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.943445 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -114.767 Base-Backbone interact. energy: -1.865 local terms energy: -128.125119 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -30.155 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -371.357524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.379676 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.033 local terms energy: -116.394877 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -28.731 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: 471 Temperature: 1.050000 Total energy: -383.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.226873 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.163 local terms energy: -132.598768 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -359.468708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.468708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.503047 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -95.960 Base-Backbone interact. energy: -1.470 local terms energy: -123.706105 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -332.651311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.651311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.757645 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -93.438 Base-Backbone interact. energy: 0.404 local terms energy: -115.270169 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -25.848 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -315.190546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.250937 (E_RNA) where: Base-Base interactions energy: -209.935 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.161 local terms energy: -105.154635 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -273.080636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.080636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172561 (E_RNA) where: Base-Base interactions energy: -168.911 where: short stacking energy: -73.597 Base-Backbone interact. energy: -0.653 local terms energy: -103.608881 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -19.042 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -201.736100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.736100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.943254 (E_RNA) where: Base-Base interactions energy: -109.555 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.203 local terms energy: -93.185409 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -230.518756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.518756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.518756 (E_RNA) where: Base-Base interactions energy: -142.213 where: short stacking energy: -65.155 Base-Backbone interact. energy: 0.400 local terms energy: -88.706113 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -424.490810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.490810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.490810 (E_RNA) where: Base-Base interactions energy: -283.061 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.325 local terms energy: -141.104832 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -407.365731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.365731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.517665 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.445 local terms energy: -136.413497 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -403.584844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.584844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.649388 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.387 local terms energy: -129.139696 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -373.980128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.980128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007391 (E_RNA) where: Base-Base interactions energy: -239.792 where: short stacking energy: -109.994 Base-Backbone interact. energy: -1.428 local terms energy: -132.787584 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -33.608 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: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -376.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.268045 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.536 local terms energy: -118.860774 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -28.059 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -347.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.227103 (E_RNA) where: Base-Base interactions energy: -234.747 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.191 local terms energy: -112.289489 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -28.852 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -242.367909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.367909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.480104 (E_RNA) where: Base-Base interactions energy: -145.513 where: short stacking energy: -66.541 Base-Backbone interact. energy: -0.587 local terms energy: -96.379656 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -290.021847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.021847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.158366 (E_RNA) where: Base-Base interactions energy: -188.278 where: short stacking energy: -79.212 Base-Backbone interact. energy: -0.663 local terms energy: -101.217763 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -17.755 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: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -214.451878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.451878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.568388 (E_RNA) where: Base-Base interactions energy: -131.381 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.509 local terms energy: -82.677517 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -3.819 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: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -187.137013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.137013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.777989 (E_RNA) where: Base-Base interactions energy: -105.932 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.226 local terms energy: -82.619742 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -433.956084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.956084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.963842 (E_RNA) where: Base-Base interactions energy: -293.945 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.013 local terms energy: -140.006084 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -40.716 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: 473 Temperature: 0.950000 Total energy: -403.337931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.337931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.847464 (E_RNA) where: Base-Base interactions energy: -269.635 where: short stacking energy: -121.289 Base-Backbone interact. energy: -0.629 local terms energy: -133.582517 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -411.212980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.212980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.212980 (E_RNA) where: Base-Base interactions energy: -276.584 where: short stacking energy: -128.292 Base-Backbone interact. energy: -1.631 local terms energy: -132.997396 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -37.642 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: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -371.474797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.498300 (E_RNA) where: Base-Base interactions energy: -243.948 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.392 local terms energy: -127.157667 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -368.331688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.331688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357807 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.121 local terms energy: -123.645827 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -31.553 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: 473 Temperature: 1.150000 Total energy: -358.840169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.840169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.840169 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.771 local terms energy: -113.995108 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: -0.000 (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: 473 Temperature: 1.200000 Total energy: -273.260972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.260972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.260972 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -79.444 Base-Backbone interact. energy: -1.890 local terms energy: -96.093724 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: -0.000 (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: 473 Temperature: 1.250000 Total energy: -265.820827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.820827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.933728 (E_RNA) where: Base-Base interactions energy: -159.885 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.437 local terms energy: -105.612091 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -8.239 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -256.712099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.712099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.871060 (E_RNA) where: Base-Base interactions energy: -159.495 where: short stacking energy: -71.636 Base-Backbone interact. energy: 0.203 local terms energy: -97.579361 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -16.866 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -185.884912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.884912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.025387 (E_RNA) where: Base-Base interactions energy: -106.752 where: short stacking energy: -46.746 Base-Backbone interact. energy: 1.199 local terms energy: -84.472837 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -436.122970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.122970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.210022 (E_RNA) where: Base-Base interactions energy: -297.860 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.535 local terms energy: -137.814892 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -419.626471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.626471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.745020 (E_RNA) where: Base-Base interactions energy: -273.102 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.596 local terms energy: -146.046672 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -392.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784281 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.519 local terms energy: -132.184916 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -384.245615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.245615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.270933 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -106.068 Base-Backbone interact. energy: -0.126 local terms energy: -128.834529 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -27.531 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -372.631413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.631413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644596 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -109.482 Base-Backbone interact. energy: 0.366 local terms energy: -125.575724 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -30.516 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -348.912783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.912783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.912783 (E_RNA) where: Base-Base interactions energy: -232.550 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.178 local terms energy: -116.184630 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -26.459 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: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -257.227582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.227582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.227582 (E_RNA) where: Base-Base interactions energy: -162.682 where: short stacking energy: -71.526 Base-Backbone interact. energy: -1.580 local terms energy: -92.965425 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: -0.000 (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: 474 Temperature: 1.250000 Total energy: -283.368799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.368799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.472349 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.011 local terms energy: -100.898803 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -16.400 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -249.427136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.427136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.451861 (E_RNA) where: Base-Base interactions energy: -158.174 where: short stacking energy: -61.441 Base-Backbone interact. energy: 0.374 local terms energy: -91.651568 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -5.323 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: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -184.393462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.393462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.705648 (E_RNA) where: Base-Base interactions energy: -100.064 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.487 local terms energy: -86.154473 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -428.333300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.333300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.421013 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.004 local terms energy: -151.742026 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -41.832 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: 475 Temperature: 0.950000 Total energy: -411.960607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.960607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.104972 (E_RNA) where: Base-Base interactions energy: -274.068 where: short stacking energy: -126.356 Base-Backbone interact. energy: 1.271 local terms energy: -139.307496 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -397.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.558671 (E_RNA) where: Base-Base interactions energy: -266.795 where: short stacking energy: -118.212 Base-Backbone interact. energy: 0.455 local terms energy: -131.218462 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -387.955915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.955915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.985688 (E_RNA) where: Base-Base interactions energy: -254.595 where: short stacking energy: -117.915 Base-Backbone interact. energy: 1.934 local terms energy: -135.324004 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.228 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -381.476175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.476175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.558611 (E_RNA) where: Base-Base interactions energy: -256.080 where: short stacking energy: -115.643 Base-Backbone interact. energy: 0.717 local terms energy: -126.195219 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -32.776 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -339.470695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.470695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.680999 (E_RNA) where: Base-Base interactions energy: -230.265 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.656 local terms energy: -108.760223 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -261.743253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.743253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.437661 (E_RNA) where: Base-Base interactions energy: -160.287 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.769 local terms energy: -101.381602 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -271.806228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.806228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.854115 (E_RNA) where: Base-Base interactions energy: -181.158 where: short stacking energy: -68.510 Base-Backbone interact. energy: -0.521 local terms energy: -90.175536 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -11.967 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -240.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.665252 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -60.580 Base-Backbone interact. energy: -1.120 local terms energy: -81.285802 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -14.116 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -216.352223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.352223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.403153 (E_RNA) where: Base-Base interactions energy: -119.650 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.238 local terms energy: -96.514910 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -415.648717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.648717 (E_RNA) where: Base-Base interactions energy: -273.751 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.364 local terms energy: -141.533702 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -428.731386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880071 (E_RNA) where: Base-Base interactions energy: -286.475 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.784 local terms energy: -141.621635 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -392.046529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.046529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298818 (E_RNA) where: Base-Base interactions energy: -263.808 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.683 local terms energy: -127.808000 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -30.041 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -377.775832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.775832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.913795 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -115.989 Base-Backbone interact. energy: -1.356 local terms energy: -121.310089 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.965 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -357.041101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.416379 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.458 local terms energy: -118.441225 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -341.220177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.220177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.394166 (E_RNA) where: Base-Base interactions energy: -217.432 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.004 local terms energy: -123.958130 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -282.345374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.345374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525947 (E_RNA) where: Base-Base interactions energy: -189.320 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.391 local terms energy: -92.815588 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -13.141 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -265.031184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.031184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.552682 (E_RNA) where: Base-Base interactions energy: -168.492 where: short stacking energy: -80.459 Base-Backbone interact. energy: 1.461 local terms energy: -98.521566 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -11.793 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -226.226628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.226628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458426 (E_RNA) where: Base-Base interactions energy: -132.015 where: short stacking energy: -58.597 Base-Backbone interact. energy: -1.119 local terms energy: -93.323871 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -11.138 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -183.817835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.366024 (E_RNA) where: Base-Base interactions energy: -96.709 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.361 local terms energy: -88.296131 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -418.763989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.763989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.776879 (E_RNA) where: Base-Base interactions energy: -279.180 where: short stacking energy: -125.334 Base-Backbone interact. energy: 2.190 local terms energy: -141.787232 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -35.281 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -414.492647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.492647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.697115 (E_RNA) where: Base-Base interactions energy: -280.510 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.683 local terms energy: -133.504370 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -389.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.670340 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -113.795 Base-Backbone interact. energy: 0.062 local terms energy: -137.658190 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.841 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -369.833811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.833811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.013596 (E_RNA) where: Base-Base interactions energy: -244.951 where: short stacking energy: -115.692 Base-Backbone interact. energy: 1.224 local terms energy: -126.286432 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -33.246 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -368.427216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.427216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.741597 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.132 local terms energy: -119.453734 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -33.465 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -307.524880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.524880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.640631 (E_RNA) where: Base-Base interactions energy: -210.827 where: short stacking energy: -92.478 Base-Backbone interact. energy: 0.857 local terms energy: -97.670203 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -314.244951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.244951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378779 (E_RNA) where: Base-Base interactions energy: -208.215 where: short stacking energy: -89.307 Base-Backbone interact. energy: -0.241 local terms energy: -105.923314 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -27.135 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: 477 Temperature: 1.250000 Total energy: -276.048399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.061650 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.318 local terms energy: -97.500409 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -17.081 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -247.993838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.993838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028915 (E_RNA) where: Base-Base interactions energy: -159.073 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.686 local terms energy: -88.269176 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -10.121 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -179.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.061688 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -45.668 Base-Backbone interact. energy: -1.851 local terms energy: -94.084292 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -419.634102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.634102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.753612 (E_RNA) where: Base-Base interactions energy: -274.569 where: short stacking energy: -118.033 Base-Backbone interact. energy: -2.053 local terms energy: -143.131845 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -411.592837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.592837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.592837 (E_RNA) where: Base-Base interactions energy: -281.690 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.152 local terms energy: -129.750624 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -375.762364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.762364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906807 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -113.334 Base-Backbone interact. energy: -0.763 local terms energy: -124.406578 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -29.714 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -353.108999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.108999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141762 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -107.550 Base-Backbone interact. energy: 0.773 local terms energy: -116.676812 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -366.896384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.896384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106195 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.165 local terms energy: -123.710933 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -329.756690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.805172 (E_RNA) where: Base-Base interactions energy: -210.703 where: short stacking energy: -86.064 Base-Backbone interact. energy: -0.425 local terms energy: -118.677181 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -18.248 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -327.375050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.375050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437824 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.750 local terms energy: -117.862363 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.038 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: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -285.312241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.312241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463962 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -57.068 Base-Backbone interact. energy: -1.093 local terms energy: -107.840012 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -7.573 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: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -223.948045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.948045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126977 (E_RNA) where: Base-Base interactions energy: -131.534 where: short stacking energy: -58.776 Base-Backbone interact. energy: -0.443 local terms energy: -92.150409 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -17.376 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: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -219.775515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.775515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448142 (E_RNA) where: Base-Base interactions energy: -121.463 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.839 local terms energy: -98.145802 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -16.358 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: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -416.820241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.820241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.820241 (E_RNA) where: Base-Base interactions energy: -278.685 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.087 local terms energy: -138.048389 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -412.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.283000 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -109.742 Base-Backbone interact. energy: -0.407 local terms energy: -133.412355 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -33.977 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -387.447845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.447845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.794312 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.685 local terms energy: -139.001765 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -31.767 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -378.951509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.951509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.951509 (E_RNA) where: Base-Base interactions energy: -253.695 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.642 local terms energy: -124.614650 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: -0.000 (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: 479 Temperature: 1.100000 Total energy: -358.542108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.542108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542108 (E_RNA) where: Base-Base interactions energy: -235.671 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.466 local terms energy: -122.404833 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -350.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.610387 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.224 local terms energy: -127.977257 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -305.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.208119 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.784 local terms energy: -114.029977 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -23.758 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -222.697024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.197516 (E_RNA) where: Base-Base interactions energy: -130.881 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.833 local terms energy: -91.482866 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -273.208404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.208404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.283621 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -74.030 Base-Backbone interact. energy: -0.431 local terms energy: -91.252545 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -19.301 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: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -229.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270316 (E_RNA) where: Base-Base interactions energy: -128.822 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.571 local terms energy: -99.878243 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -417.042570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.042570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.139271 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.914 local terms energy: -143.732909 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -34.922 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: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -405.069084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.069084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.184638 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.001 local terms energy: -134.978768 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.933 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -391.585494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.585494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.585494 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.377 local terms energy: -134.833766 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -389.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.171681 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.229 local terms energy: -131.967816 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -31.206 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -366.153845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.356190 (E_RNA) where: Base-Base interactions energy: -245.440 where: short stacking energy: -105.773 Base-Backbone interact. energy: -1.238 local terms energy: -119.678793 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -30.390 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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -343.169817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.169817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.379230 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.896 local terms energy: -116.815532 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -326.263630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.263630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.267614 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -85.457 Base-Backbone interact. energy: -1.816 local terms energy: -119.412901 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -267.670066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.670066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.904245 (E_RNA) where: Base-Base interactions energy: -172.217 where: short stacking energy: -85.645 Base-Backbone interact. energy: -1.539 local terms energy: -94.147725 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -22.349 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -251.153493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.153493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.153493 (E_RNA) where: Base-Base interactions energy: -159.160 where: short stacking energy: -61.683 Base-Backbone interact. energy: -0.524 local terms energy: -91.469825 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -235.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.486740 (E_RNA) where: Base-Base interactions energy: -151.987 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.448 local terms energy: -83.052252 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -419.508252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.508252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.545234 (E_RNA) where: Base-Base interactions energy: -286.391 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.010 local terms energy: -133.143696 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -36.684 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: 481 Temperature: 0.950000 Total energy: -416.432151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.432151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.463429 (E_RNA) where: Base-Base interactions energy: -278.461 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.063 local terms energy: -137.938690 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.553 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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -385.041205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.041205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.058077 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -119.456 Base-Backbone interact. energy: 0.493 local terms energy: -127.473460 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.624 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -379.347146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.347146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.391809 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -105.572 Base-Backbone interact. energy: -0.322 local terms energy: -122.189816 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -345.889134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.926180 (E_RNA) where: Base-Base interactions energy: -223.212 where: short stacking energy: -94.925 Base-Backbone interact. energy: -0.903 local terms energy: -121.810513 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -344.489847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.489847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.494213 (E_RNA) where: Base-Base interactions energy: -234.193 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.009 local terms energy: -110.292299 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -289.452092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.452092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.485589 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.155 local terms energy: -98.378430 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -16.154 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: 481 Temperature: 1.250000 Total energy: -244.243564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.243564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.639156 (E_RNA) where: Base-Base interactions energy: -141.582 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.276 local terms energy: -102.781278 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -8.510 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -288.102668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.102668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.133678 (E_RNA) where: Base-Base interactions energy: -181.341 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.638 local terms energy: -106.153876 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -19.403 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -220.924417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.924417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.718043 (E_RNA) where: Base-Base interactions energy: -141.530 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.375 local terms energy: -79.813809 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: 1.066 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -428.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.418644 (E_RNA) where: Base-Base interactions energy: -277.678 where: short stacking energy: -130.762 Base-Backbone interact. energy: -0.002 local terms energy: -150.738289 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -412.992947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.992947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.030529 (E_RNA) where: Base-Base interactions energy: -272.699 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.721 local terms energy: -139.609937 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -35.419 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -392.512812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.512812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013520 (E_RNA) where: Base-Base interactions energy: -262.249 where: short stacking energy: -112.985 Base-Backbone interact. energy: -0.225 local terms energy: -130.539144 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -392.505026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611416 (E_RNA) where: Base-Base interactions energy: -257.544 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.187 local terms energy: -134.880481 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -393.614124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.614124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.883860 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.987 local terms energy: -128.395294 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -35.042 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -337.397097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.472035 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -93.192 Base-Backbone interact. energy: -1.079 local terms energy: -113.961594 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -241.468011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.468011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.486551 (E_RNA) where: Base-Base interactions energy: -142.316 where: short stacking energy: -55.507 Base-Backbone interact. energy: 0.190 local terms energy: -99.359981 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -278.217621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.217621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.437017 (E_RNA) where: Base-Base interactions energy: -181.999 where: short stacking energy: -77.572 Base-Backbone interact. energy: -0.627 local terms energy: -95.810909 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -15.934 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -269.917676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.917676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.917676 (E_RNA) where: Base-Base interactions energy: -184.946 where: short stacking energy: -74.865 Base-Backbone interact. energy: 4.577 local terms energy: -89.548495 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -234.185936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.185936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.193824 (E_RNA) where: Base-Base interactions energy: -145.177 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.526 local terms energy: -88.491134 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -4.149 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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -425.922602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.922602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.033652 (E_RNA) where: Base-Base interactions energy: -287.651 where: short stacking energy: -128.380 Base-Backbone interact. energy: -1.443 local terms energy: -136.939848 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -40.869 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: 483 Temperature: 0.950000 Total energy: -410.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.282415 (E_RNA) where: Base-Base interactions energy: -273.859 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.502 local terms energy: -136.920931 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -383.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424782 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.210 local terms energy: -124.547039 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -28.923 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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -393.060591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.070523 (E_RNA) where: Base-Base interactions energy: -262.770 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.094 local terms energy: -130.205966 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -382.530703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.530703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.601347 (E_RNA) where: Base-Base interactions energy: -259.646 where: short stacking energy: -103.704 Base-Backbone interact. energy: 0.730 local terms energy: -123.685377 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -25.931 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: 483 Temperature: 1.150000 Total energy: -314.203195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.203195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.203195 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.728 local terms energy: -113.002451 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -251.373420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.373420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332068 (E_RNA) where: Base-Base interactions energy: -152.858 where: short stacking energy: -76.693 Base-Backbone interact. energy: -0.903 local terms energy: -98.571273 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -261.746310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.746310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.111554 (E_RNA) where: Base-Base interactions energy: -151.641 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.250 local terms energy: -110.221237 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -17.170 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: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -271.883653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.883653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.902155 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -67.582 Base-Backbone interact. energy: -0.269 local terms energy: -101.469475 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -14.241 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -226.310486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.310486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341968 (E_RNA) where: Base-Base interactions energy: -139.459 where: short stacking energy: -47.441 Base-Backbone interact. energy: 0.027 local terms energy: -86.910559 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -4.210 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: 484 Temperature: 0.900000 Total energy: -427.637113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.637113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.638742 (E_RNA) where: Base-Base interactions energy: -282.619 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.281 local terms energy: -144.739090 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -409.049339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.049339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.279918 (E_RNA) where: Base-Base interactions energy: -267.414 where: short stacking energy: -115.666 Base-Backbone interact. energy: -1.270 local terms energy: -140.595625 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -389.533967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.670291 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.360 local terms energy: -137.448908 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -36.965 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -378.348811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.579939 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -115.915 Base-Backbone interact. energy: 0.006 local terms energy: -124.412288 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -32.526 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -341.461389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.461389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.461389 (E_RNA) where: Base-Base interactions energy: -231.810 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.751 local terms energy: -108.900133 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -357.495904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.495904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578861 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -88.083 Base-Backbone interact. energy: -2.128 local terms energy: -111.381608 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -21.334 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -282.138629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.197385 (E_RNA) where: Base-Base interactions energy: -165.673 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.055 local terms energy: -116.469932 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -245.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.538549 (E_RNA) where: Base-Base interactions energy: -153.013 where: short stacking energy: -64.389 Base-Backbone interact. energy: 1.084 local terms energy: -93.608998 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -7.320 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -270.153054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.153054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.153054 (E_RNA) where: Base-Base interactions energy: -182.226 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.714 local terms energy: -87.213357 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -217.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.103530 (E_RNA) where: Base-Base interactions energy: -131.596 where: short stacking energy: -50.441 Base-Backbone interact. energy: 0.235 local terms energy: -85.742598 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 0.900000 Total energy: -438.500389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.500389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530944 (E_RNA) where: Base-Base interactions energy: -294.298 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.767 local terms energy: -143.466144 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -411.745210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.745210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.752728 (E_RNA) where: Base-Base interactions energy: -273.826 where: short stacking energy: -122.902 Base-Backbone interact. energy: 0.523 local terms energy: -138.450226 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -388.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.778334 (E_RNA) where: Base-Base interactions energy: -259.852 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.837 local terms energy: -128.089785 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -30.554 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -363.011676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.011676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.107692 (E_RNA) where: Base-Base interactions energy: -239.034 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.265 local terms energy: -123.808697 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -28.478 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: 485 Temperature: 1.100000 Total energy: -340.244840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.265570 (E_RNA) where: Base-Base interactions energy: -235.238 where: short stacking energy: -87.062 Base-Backbone interact. energy: -1.913 local terms energy: -103.114116 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -20.608 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -362.420000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.420000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482168 (E_RNA) where: Base-Base interactions energy: -245.153 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.267 local terms energy: -117.062178 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -285.448524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.448524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.708824 (E_RNA) where: Base-Base interactions energy: -177.324 where: short stacking energy: -77.356 Base-Backbone interact. energy: 0.027 local terms energy: -108.412397 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -16.277 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -268.105722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.170277 (E_RNA) where: Base-Base interactions energy: -169.265 where: short stacking energy: -72.906 Base-Backbone interact. energy: -1.676 local terms energy: -97.229768 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -13.652 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -249.605599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.605599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.892818 (E_RNA) where: Base-Base interactions energy: -150.571 where: short stacking energy: -78.672 Base-Backbone interact. energy: -2.881 local terms energy: -96.441200 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -24.782 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -227.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903810 (E_RNA) where: Base-Base interactions energy: -134.804 where: short stacking energy: -55.283 Base-Backbone interact. energy: 0.496 local terms energy: -93.595002 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -11.127 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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -418.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.660977 (E_RNA) where: Base-Base interactions energy: -292.988 where: short stacking energy: -125.543 Base-Backbone interact. energy: -1.470 local terms energy: -124.202603 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -34.580 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: 486 Temperature: 0.950000 Total energy: -413.044277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.044277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.089024 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -120.302 Base-Backbone interact. energy: 0.594 local terms energy: -145.123329 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.741 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -391.806902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.806902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.039987 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -118.464 Base-Backbone interact. energy: -1.364 local terms energy: -123.964182 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -366.784880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.822452 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.293 local terms energy: -133.503043 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.247 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -371.635623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.635623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779768 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.671 local terms energy: -120.173111 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -332.262400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.262400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.277649 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.384 local terms energy: -107.400821 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -22.844 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: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -294.331172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.369579 (E_RNA) where: Base-Base interactions energy: -182.638 where: short stacking energy: -73.692 Base-Backbone interact. energy: -0.042 local terms energy: -111.689413 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -246.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.540210 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.713 local terms energy: -104.187235 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -9.706 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -260.365524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.537176 (E_RNA) where: Base-Base interactions energy: -173.768 where: short stacking energy: -73.436 Base-Backbone interact. energy: -1.093 local terms energy: -85.675512 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -12.756 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -205.372758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.372758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.407082 (E_RNA) where: Base-Base interactions energy: -122.420 where: short stacking energy: -46.143 Base-Backbone interact. energy: 0.065 local terms energy: -83.052926 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -1.679 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: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -413.543599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.543599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.865807 (E_RNA) where: Base-Base interactions energy: -279.442 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.414 local terms energy: -134.010150 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -39.231 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -427.386945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.386945 (E_RNA) where: Base-Base interactions energy: -287.498 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.013 local terms energy: -139.876609 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -384.285417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.285417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.318100 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.196 local terms energy: -125.475336 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -33.023 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -383.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.484251 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.209 local terms energy: -124.550044 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -348.197563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.197563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448452 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -93.292 Base-Backbone interact. energy: -1.171 local terms energy: -123.864695 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -334.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.274575 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.060 local terms energy: -110.309059 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -321.020642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.132718 (E_RNA) where: Base-Base interactions energy: -194.302 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.310 local terms energy: -126.520754 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -245.947749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.947749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.450521 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -48.929 Base-Backbone interact. energy: 0.450 local terms energy: -105.462523 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -10.566 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -236.372433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.372433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541816 (E_RNA) where: Base-Base interactions energy: -137.654 where: short stacking energy: -53.048 Base-Backbone interact. energy: -1.823 local terms energy: -97.065577 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -8.136 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -207.796620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.796620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.934964 (E_RNA) where: Base-Base interactions energy: -117.332 where: short stacking energy: -46.557 Base-Backbone interact. energy: 1.589 local terms energy: -92.191906 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -429.913121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.913121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.292216 (E_RNA) where: Base-Base interactions energy: -293.697 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.594 local terms energy: -136.001674 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -37.686 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -412.142947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.142947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.244082 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.603 local terms energy: -141.814807 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -399.240238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.240238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.246354 (E_RNA) where: Base-Base interactions energy: -284.520 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.801 local terms energy: -113.925752 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.838 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -384.827244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.827244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.867298 (E_RNA) where: Base-Base interactions energy: -257.533 where: short stacking energy: -102.646 Base-Backbone interact. energy: -1.428 local terms energy: -125.906984 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -342.911762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.945909 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -100.788 Base-Backbone interact. energy: -1.203 local terms energy: -122.362519 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -333.229087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.351573 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.758 local terms energy: -111.196774 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -312.096107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.096107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.108773 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.169 local terms energy: -105.753248 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -24.087 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -257.381297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.381297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.547930 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -58.223 Base-Backbone interact. energy: -2.395 local terms energy: -88.239780 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -12.782 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: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -273.786513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.909906 (E_RNA) where: Base-Base interactions energy: -172.576 where: short stacking energy: -76.288 Base-Backbone interact. energy: -0.822 local terms energy: -100.511558 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -16.972 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -178.893590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.893590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.597017 (E_RNA) where: Base-Base interactions energy: -107.877 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.287 local terms energy: -73.433760 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -427.059937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.181251 (E_RNA) where: Base-Base interactions energy: -277.797 where: short stacking energy: -124.917 Base-Backbone interact. energy: -0.748 local terms energy: -148.635606 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -43.109 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -421.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.053120 (E_RNA) where: Base-Base interactions energy: -283.865 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.122 local terms energy: -137.066399 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -30.621 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: 489 Temperature: 1.000000 Total energy: -404.190132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.190132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356598 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -119.676 Base-Backbone interact. energy: -1.643 local terms energy: -136.787005 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.300 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -383.034128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313225 (E_RNA) where: Base-Base interactions energy: -256.696 where: short stacking energy: -99.131 Base-Backbone interact. energy: -1.206 local terms energy: -125.411083 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -365.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.587975 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -98.111 Base-Backbone interact. energy: -1.196 local terms energy: -119.573866 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.929 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: 489 Temperature: 1.150000 Total energy: -342.661169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.661169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.706281 (E_RNA) where: Base-Base interactions energy: -233.029 where: short stacking energy: -97.751 Base-Backbone interact. energy: 2.552 local terms energy: -112.228814 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -30.579 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -284.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.142331 (E_RNA) where: Base-Base interactions energy: -183.787 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.538 local terms energy: -100.817772 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -252.288909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.308981 (E_RNA) where: Base-Base interactions energy: -161.460 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.484 local terms energy: -90.364463 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -12.993 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: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -244.890561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.890561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.907845 (E_RNA) where: Base-Base interactions energy: -153.912 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.807 local terms energy: -90.189397 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -10.464 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -208.398590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.398590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.159321 (E_RNA) where: Base-Base interactions energy: -122.229 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.843 local terms energy: -87.087066 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -429.453674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.453674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.496025 (E_RNA) where: Base-Base interactions energy: -281.899 where: short stacking energy: -123.254 Base-Backbone interact. energy: -1.389 local terms energy: -146.207602 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.788 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: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -417.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.834621 (E_RNA) where: Base-Base interactions energy: -286.417 where: short stacking energy: -120.594 Base-Backbone interact. energy: -1.756 local terms energy: -129.662237 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -412.097275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.097275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.502633 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -119.580 Base-Backbone interact. energy: -0.395 local terms energy: -135.896660 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -35.183 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -390.439284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.439284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703126 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.124 local terms energy: -143.937041 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -34.466 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -378.490938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.490938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.564124 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -101.348 Base-Backbone interact. energy: 0.832 local terms energy: -137.167875 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -32.529 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: 490 Temperature: 1.150000 Total energy: -325.619626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.712890 (E_RNA) where: Base-Base interactions energy: -206.226 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.238 local terms energy: -119.249113 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -24.853 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -292.415913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.415913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.415913 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.850 local terms energy: -100.325965 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -211.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.042765 (E_RNA) where: Base-Base interactions energy: -119.217 where: short stacking energy: -41.690 Base-Backbone interact. energy: -0.386 local terms energy: -92.440130 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -0.623 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -232.709954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.709954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.897362 (E_RNA) where: Base-Base interactions energy: -155.001 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.318 local terms energy: -77.577847 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -12.274 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -181.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.958376 (E_RNA) where: Base-Base interactions energy: -91.438 where: short stacking energy: -48.711 Base-Backbone interact. energy: -0.274 local terms energy: -91.246361 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 1.090 (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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -434.050406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.050406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.070884 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.253 local terms energy: -141.993869 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -414.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.629480 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -126.366 Base-Backbone interact. energy: -1.678 local terms energy: -140.926313 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -405.461218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.461218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.541414 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.474 local terms energy: -123.689658 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -27.526 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: 491 Temperature: 1.050000 Total energy: -405.881224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.881224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.970811 (E_RNA) where: Base-Base interactions energy: -281.121 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.269 local terms energy: -124.580848 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -38.730 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -379.277772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.277772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.277772 (E_RNA) where: Base-Base interactions energy: -241.510 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.143 local terms energy: -137.624370 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: -0.000 (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: 491 Temperature: 1.150000 Total energy: -326.437313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.560195 (E_RNA) where: Base-Base interactions energy: -213.206 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.899 local terms energy: -112.455291 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -277.391029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.391029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.428185 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.112 local terms energy: -102.007533 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -231.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760510 (E_RNA) where: Base-Base interactions energy: -121.652 where: short stacking energy: -61.189 Base-Backbone interact. energy: -1.384 local terms energy: -108.724490 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -13.436 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -226.251402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328956 (E_RNA) where: Base-Base interactions energy: -141.891 where: short stacking energy: -62.878 Base-Backbone interact. energy: -0.451 local terms energy: -83.986309 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -10.042 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -185.761072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.761072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.439571 (E_RNA) where: Base-Base interactions energy: -98.435 where: short stacking energy: -51.001 Base-Backbone interact. energy: -1.128 local terms energy: -89.876338 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -417.495826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.495826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.498724 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.675 local terms energy: -138.066125 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -416.581925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.581925 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.149 local terms energy: -141.195243 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -402.225399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.225399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.792287 (E_RNA) where: Base-Base interactions energy: -271.716 where: short stacking energy: -115.472 Base-Backbone interact. energy: 0.500 local terms energy: -131.576596 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -396.100124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.100124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.561716 (E_RNA) where: Base-Base interactions energy: -264.695 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.033 local terms energy: -131.834202 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -380.141914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.145199 (E_RNA) where: Base-Base interactions energy: -247.732 where: short stacking energy: -105.426 Base-Backbone interact. energy: -0.053 local terms energy: -132.359381 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -34.014 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -326.075106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.075106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.241967 (E_RNA) where: Base-Base interactions energy: -219.172 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.828 local terms energy: -106.241905 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -19.670 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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -317.779793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.815012 (E_RNA) where: Base-Base interactions energy: -207.331 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.061 local terms energy: -110.422764 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -21.308 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -214.161402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.161402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.311292 (E_RNA) where: Base-Base interactions energy: -126.248 where: short stacking energy: -48.837 Base-Backbone interact. energy: 0.459 local terms energy: -88.522625 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -3.136 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -218.983016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.983016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.176852 (E_RNA) where: Base-Base interactions energy: -137.225 where: short stacking energy: -43.810 Base-Backbone interact. energy: -0.313 local terms energy: -81.639471 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -9.492 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: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -186.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.662196 (E_RNA) where: Base-Base interactions energy: -104.424 where: short stacking energy: -47.687 Base-Backbone interact. energy: 0.315 local terms energy: -83.552360 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 1.143 (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: 493 Temperature: 0.900000 Total energy: -427.699226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.699226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.716706 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -125.439 Base-Backbone interact. energy: 1.448 local terms energy: -145.945732 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -406.118738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.118738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.224013 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.653 local terms energy: -135.731190 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.491 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -399.779606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.779606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.789542 (E_RNA) where: Base-Base interactions energy: -275.062 where: short stacking energy: -123.152 Base-Backbone interact. energy: -0.057 local terms energy: -124.670321 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -413.205739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.205739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.313834 (E_RNA) where: Base-Base interactions energy: -272.316 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.945 local terms energy: -140.052779 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -40.724 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -368.608636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.608636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.642722 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -102.306 Base-Backbone interact. energy: -1.427 local terms energy: -121.625311 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -360.448428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.448428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475366 (E_RNA) where: Base-Base interactions energy: -253.914 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.656 local terms energy: -105.904880 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -23.725 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: 493 Temperature: 1.200000 Total energy: -337.518083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.518083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.627254 (E_RNA) where: Base-Base interactions energy: -220.858 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.094 local terms energy: -116.675096 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -238.484168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.041198 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -59.477 Base-Backbone interact. energy: -1.154 local terms energy: -99.548540 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -250.547768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.547768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619871 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -64.526 Base-Backbone interact. energy: -0.368 local terms energy: -98.694207 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -10.507 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -242.546878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.546878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.598772 (E_RNA) where: Base-Base interactions energy: -146.576 where: short stacking energy: -66.211 Base-Backbone interact. energy: -0.326 local terms energy: -95.697270 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -408.838438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.838438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.901871 (E_RNA) where: Base-Base interactions energy: -274.311 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.399 local terms energy: -134.191601 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -34.446 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -406.423639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.423639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.464291 (E_RNA) where: Base-Base interactions energy: -274.932 where: short stacking energy: -125.996 Base-Backbone interact. energy: 0.489 local terms energy: -132.020827 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.292 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -383.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099691 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.429 local terms energy: -137.776457 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -372.273977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.273977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.906767 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.492 local terms energy: -134.220401 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -366.053490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.053490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.223039 (E_RNA) where: Base-Base interactions energy: -248.846 where: short stacking energy: -86.856 Base-Backbone interact. energy: -1.594 local terms energy: -115.783069 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -19.334 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -354.425376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.451855 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.611 local terms energy: -123.070742 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -27.154 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -326.136122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.136122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.784308 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.184 local terms energy: -97.252003 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.648 (S_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: 494 Temperature: 1.250000 Total energy: -250.695225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.695225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.958446 (E_RNA) where: Base-Base interactions energy: -160.650 where: short stacking energy: -80.592 Base-Backbone interact. energy: 0.693 local terms energy: -91.001367 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -14.718 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -241.241288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.504630 (E_RNA) where: Base-Base interactions energy: -135.687 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.440 local terms energy: -105.377126 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -18.006 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -231.400350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.400350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.518414 (E_RNA) where: Base-Base interactions energy: -151.165 where: short stacking energy: -62.611 Base-Backbone interact. energy: -0.552 local terms energy: -79.800934 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -405.390591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.390591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.662101 (E_RNA) where: Base-Base interactions energy: -269.785 where: short stacking energy: -110.756 Base-Backbone interact. energy: 1.298 local terms energy: -137.175069 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -408.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280388 (E_RNA) where: Base-Base interactions energy: -271.436 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.202 local terms energy: -136.642732 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.165 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -379.956042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.956042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.979548 (E_RNA) where: Base-Base interactions energy: -272.332 where: short stacking energy: -111.685 Base-Backbone interact. energy: -1.449 local terms energy: -106.198271 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -23.564 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: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -365.290986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323130 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -101.059 Base-Backbone interact. energy: -1.072 local terms energy: -117.339955 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -371.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.734031 (E_RNA) where: Base-Base interactions energy: -245.974 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.323 local terms energy: -125.436829 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -338.146571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.146571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.280936 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.509 local terms energy: -107.031314 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -314.847711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.847711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160869 (E_RNA) where: Base-Base interactions energy: -202.234 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.084 local terms energy: -112.843227 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -278.084279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.236061 (E_RNA) where: Base-Base interactions energy: -182.263 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.313 local terms energy: -95.660058 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -15.336 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: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -226.024472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.024472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.119107 (E_RNA) where: Base-Base interactions energy: -144.326 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.238 local terms energy: -81.555318 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -8.753 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -219.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.953036 (E_RNA) where: Base-Base interactions energy: -127.683 where: short stacking energy: -44.603 Base-Backbone interact. energy: -0.919 local terms energy: -91.351108 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -10.995 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -431.527978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.527978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.576729 (E_RNA) where: Base-Base interactions energy: -287.724 where: short stacking energy: -123.947 Base-Backbone interact. energy: 0.267 local terms energy: -144.119540 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -419.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.854272 (E_RNA) where: Base-Base interactions energy: -282.963 where: short stacking energy: -123.531 Base-Backbone interact. energy: -1.975 local terms energy: -134.916209 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -34.448 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -379.803479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.803479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.803479 (E_RNA) where: Base-Base interactions energy: -256.618 where: short stacking energy: -110.058 Base-Backbone interact. energy: 0.050 local terms energy: -123.235497 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -382.446773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.446773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.501113 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.934 local terms energy: -135.780215 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.396 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -371.239210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.320454 (E_RNA) where: Base-Base interactions energy: -245.310 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.993 local terms energy: -125.017430 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -31.868 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -347.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.448803 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -95.170 Base-Backbone interact. energy: -1.582 local terms energy: -112.438072 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -30.353 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: 496 Temperature: 1.200000 Total energy: -267.274043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.274043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.289320 (E_RNA) where: Base-Base interactions energy: -170.780 where: short stacking energy: -67.552 Base-Backbone interact. energy: -0.185 local terms energy: -96.324179 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -14.092 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -305.732120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.732120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.120877 (E_RNA) where: Base-Base interactions energy: -194.012 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.139 local terms energy: -111.969301 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -20.130 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: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -259.386311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.386311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.412727 (E_RNA) where: Base-Base interactions energy: -163.334 where: short stacking energy: -66.273 Base-Backbone interact. energy: 0.871 local terms energy: -96.949708 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -12.350 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -195.689302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.689302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.521599 (E_RNA) where: Base-Base interactions energy: -108.186 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.725 local terms energy: -88.610171 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -6.235 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -421.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.948702 (E_RNA) where: Base-Base interactions energy: -290.610 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.168 local terms energy: -131.170624 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -405.692546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.692546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.941246 (E_RNA) where: Base-Base interactions energy: -263.714 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.391 local terms energy: -141.836400 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -383.682116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.753612 (E_RNA) where: Base-Base interactions energy: -260.433 where: short stacking energy: -104.367 Base-Backbone interact. energy: 0.157 local terms energy: -123.477111 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -382.540121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.540121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.540121 (E_RNA) where: Base-Base interactions energy: -251.589 where: short stacking energy: -112.521 Base-Backbone interact. energy: -1.032 local terms energy: -129.919834 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: -0.000 (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: 497 Temperature: 1.100000 Total energy: -370.558396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.558396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.725221 (E_RNA) where: Base-Base interactions energy: -244.399 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.251 local terms energy: -126.075192 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -339.631557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.631557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.188537 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -86.813 Base-Backbone interact. energy: -1.116 local terms energy: -124.542985 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -252.611581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.611581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679388 (E_RNA) where: Base-Base interactions energy: -157.745 where: short stacking energy: -66.908 Base-Backbone interact. energy: 0.159 local terms energy: -95.092936 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -13.969 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -266.432578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.432578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.504564 (E_RNA) where: Base-Base interactions energy: -163.375 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.251 local terms energy: -102.878284 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -12.405 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -298.352741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.401449 (E_RNA) where: Base-Base interactions energy: -197.714 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.039 local terms energy: -100.648458 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -22.033 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -206.396189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.396189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.572202 (E_RNA) where: Base-Base interactions energy: -120.408 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.676 local terms energy: -85.488643 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -422.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.381711 (E_RNA) where: Base-Base interactions energy: -290.041 where: short stacking energy: -126.399 Base-Backbone interact. energy: 0.986 local terms energy: -133.326806 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -409.497684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.497684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.497684 (E_RNA) where: Base-Base interactions energy: -278.413 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.223 local terms energy: -130.862000 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -383.915296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.915296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928067 (E_RNA) where: Base-Base interactions energy: -244.341 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.792 local terms energy: -138.795614 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -39.868 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: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -364.373515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.373515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.373515 (E_RNA) where: Base-Base interactions energy: -236.995 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.513 local terms energy: -126.865340 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: -0.000 (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: 498 Temperature: 1.100000 Total energy: -335.958496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.958496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.272884 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -83.873 Base-Backbone interact. energy: -1.710 local terms energy: -108.444824 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -20.111 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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -367.478084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.478084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585060 (E_RNA) where: Base-Base interactions energy: -235.189 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.434 local terms energy: -131.961612 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -36.627 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -296.469578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.469578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696283 (E_RNA) where: Base-Base interactions energy: -189.465 where: short stacking energy: -75.020 Base-Backbone interact. energy: 0.153 local terms energy: -107.384119 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -251.113129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.113129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.318272 (E_RNA) where: Base-Base interactions energy: -158.747 where: short stacking energy: -58.311 Base-Backbone interact. energy: 2.823 local terms energy: -95.393308 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -9.063 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: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -264.903648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.903648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.944906 (E_RNA) where: Base-Base interactions energy: -163.979 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.823 local terms energy: -100.143331 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -17.071 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -230.833486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.833486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.833486 (E_RNA) where: Base-Base interactions energy: -153.833 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.220 local terms energy: -76.781003 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: -0.000 (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: 499 Temperature: 0.900000 Total energy: -435.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.279815 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -126.447 Base-Backbone interact. energy: 0.314 local terms energy: -149.636719 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -401.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.121151 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -117.372 Base-Backbone interact. energy: -0.960 local terms energy: -140.794573 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -393.653895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745877 (E_RNA) where: Base-Base interactions energy: -267.205 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.097 local terms energy: -126.444707 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.588 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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -359.596191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.596191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.684458 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.569 local terms energy: -128.450578 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -358.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.962366 (E_RNA) where: Base-Base interactions energy: -232.305 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.169 local terms energy: -126.488060 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -32.470 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -365.627266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.627266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.882611 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -108.644 Base-Backbone interact. energy: -1.615 local terms energy: -122.225569 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -299.265677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.265677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.342690 (E_RNA) where: Base-Base interactions energy: -192.433 where: short stacking energy: -78.524 Base-Backbone interact. energy: -0.386 local terms energy: -106.524178 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -20.091 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: 499 Temperature: 1.250000 Total energy: -292.722559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.722559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.816836 (E_RNA) where: Base-Base interactions energy: -199.132 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.078 local terms energy: -93.606668 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -18.483 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: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -243.175720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.175720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.551916 (E_RNA) where: Base-Base interactions energy: -149.239 where: short stacking energy: -62.592 Base-Backbone interact. energy: -0.410 local terms energy: -93.902781 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -15.424 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -243.846524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.846524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.882287 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -60.876 Base-Backbone interact. energy: -3.402 local terms energy: -97.210176 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -13.781 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -417.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483469 (E_RNA) where: Base-Base interactions energy: -281.287 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.288 local terms energy: -135.908082 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -417.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.298579 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.396 local terms energy: -139.871304 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -39.335 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -406.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.241351 (E_RNA) where: Base-Base interactions energy: -272.714 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.105 local terms energy: -133.422071 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -357.387903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.387903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.498501 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -113.775 Base-Backbone interact. energy: -1.043 local terms energy: -120.285634 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -371.780709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849298 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -98.616 Base-Backbone interact. energy: 2.237 local terms energy: -127.179123 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.050 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: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -358.982789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.982789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.143771 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.619 local terms energy: -111.822102 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -24.908 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: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -302.499562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.609195 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -93.740 Base-Backbone interact. energy: -1.252 local terms energy: -105.189769 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.589 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: 500 Temperature: 1.250000 Total energy: -267.890525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.890525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.027945 (E_RNA) where: Base-Base interactions energy: -170.003 where: short stacking energy: -74.651 Base-Backbone interact. energy: -0.234 local terms energy: -97.791740 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -14.538 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -242.725015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.725015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216481 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.129 local terms energy: -92.943628 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.609 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -251.318239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.318239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.358533 (E_RNA) where: Base-Base interactions energy: -167.791 where: short stacking energy: -87.606 Base-Backbone interact. energy: 0.307 local terms energy: -83.874456 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -17.221 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: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -418.889397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.889397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.889397 (E_RNA) where: Base-Base interactions energy: -280.031 where: short stacking energy: -121.954 Base-Backbone interact. energy: 0.182 local terms energy: -139.040113 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 0.950000 Total energy: -420.441301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.441301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.468163 (E_RNA) where: Base-Base interactions energy: -279.943 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.596 local terms energy: -139.929155 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -399.175326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.175326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.223124 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.030 local terms energy: -138.888662 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -37.661 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: 501 Temperature: 1.050000 Total energy: -373.077488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.406702 (E_RNA) where: Base-Base interactions energy: -249.468 where: short stacking energy: -99.543 Base-Backbone interact. energy: -1.124 local terms energy: -122.814126 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -27.560 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: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -348.606981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.606981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629341 (E_RNA) where: Base-Base interactions energy: -231.740 where: short stacking energy: -88.258 Base-Backbone interact. energy: -0.901 local terms energy: -115.988300 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -25.017 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -359.758610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.758610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.856050 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.405 local terms energy: -123.764042 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -313.747392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.747392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.798878 (E_RNA) where: Base-Base interactions energy: -199.032 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.086 local terms energy: -114.680914 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -236.660831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.660831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165394 (E_RNA) where: Base-Base interactions energy: -140.267 where: short stacking energy: -64.187 Base-Backbone interact. energy: 0.643 local terms energy: -97.541997 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -12.804 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: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -280.068217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.068217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.087027 (E_RNA) where: Base-Base interactions energy: -186.348 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.343 local terms energy: -93.396306 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -16.350 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -216.252510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.252510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.314305 (E_RNA) where: Base-Base interactions energy: -125.226 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.525 local terms energy: -90.563619 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -8.181 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24604946 moves confirmed later: 28079859 all moves confirmed: 52684805 percent of confirmed moves: 6.585601 current total energy: -375.528151 recalc. total energy: -375.528151 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 26137023 moves confirmed later: 30142061 all moves confirmed: 56279084 percent of confirmed moves: 7.034885 current total energy: -355.275278 recalc. total energy: -355.275278 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 29226999 moves confirmed later: 34253292 all moves confirmed: 63480291 percent of confirmed moves: 7.935036 current total energy: -342.212110 recalc. total energy: -342.212110 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24727169 moves confirmed later: 28245392 all moves confirmed: 52972561 percent of confirmed moves: 6.621570 current total energy: -331.946417 recalc. total energy: -331.946417 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27013155 moves confirmed later: 31305974 all moves confirmed: 58319129 percent of confirmed moves: 7.289891 current total energy: -308.059718 recalc. total energy: -308.059718 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 31375817 moves confirmed later: 37056170 all moves confirmed: 68431987 percent of confirmed moves: 8.553998 current total energy: -312.142585 recalc. total energy: -312.142585 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 31144881 moves confirmed later: 36684115 all moves confirmed: 67828996 percent of confirmed moves: 8.478625 current total energy: -263.790455 recalc. total energy: -263.790455 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 33651930 moves confirmed later: 40028313 all moves confirmed: 73680243 percent of confirmed moves: 9.210030 current total energy: -162.314740 recalc. total energy: -162.314740 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27144330 moves confirmed later: 31419335 all moves confirmed: 58563665 percent of confirmed moves: 7.320458 current total energy: -201.746939 recalc. total energy: -201.746939 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24267552 moves confirmed later: 27593673 all moves confirmed: 51861225 percent of confirmed moves: 6.482653 current total energy: -150.900529 recalc. total energy: -150.900529 out arg RESULTS//1/PSA1-5599d242_01 Time of doing 8000000 iterations: 5011.940 seconds