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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/VHL_XH4-008767cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_XH4-008767cd/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCGAGCGUCGGUGGAGUUUUACAUGUUAUAAGAAUCCGCUCCGUUAUGUGUCUAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((...........)))..(((((((.(((((.......))))).))))..)))..........((((.((....)).))))_ nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 6, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 35, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 34, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 33, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 31, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 30, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 29, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 28, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -351.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688721 (E_RNA) where: Base-Base interactions energy: -8.922 where: short stacking energy: -8.922 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -462.420566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.420566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420566 (E_RNA) where: Base-Base interactions energy: -200.241 where: short stacking energy: -197.334 Base-Backbone interact. energy: -0.376 local terms energy: -261.803622 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 0.950000 Total energy: -440.139602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.139602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.139602 (E_RNA) where: Base-Base interactions energy: -193.402 where: short stacking energy: -189.019 Base-Backbone interact. energy: -0.348 local terms energy: -246.390396 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -412.948351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948351 (E_RNA) where: Base-Base interactions energy: -174.529 where: short stacking energy: -168.525 Base-Backbone interact. energy: -1.718 local terms energy: -236.701541 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -37.201 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -364.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399281 (E_RNA) where: Base-Base interactions energy: -155.226 where: short stacking energy: -117.858 Base-Backbone interact. energy: 0.088 local terms energy: -209.260922 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -20.888 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -350.178018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178018 (E_RNA) where: Base-Base interactions energy: -10.107 where: short stacking energy: -10.107 Base-Backbone interact. energy: -0.000 local terms energy: -340.070990 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.532 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -389.652570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.652570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.052570 (E_RNA) where: Base-Base interactions energy: -178.823 where: short stacking energy: -91.886 Base-Backbone interact. energy: 0.377 local terms energy: -189.606635 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. 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: -350.217698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.217698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.217698 (E_RNA) where: Base-Base interactions energy: -10.109 where: short stacking energy: -10.109 Base-Backbone interact. energy: -0.000 local terms energy: -340.108197 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.532 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.250000 Total energy: -349.864095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.864095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.864095 (E_RNA) where: Base-Base interactions energy: -10.111 where: short stacking energy: -10.111 Base-Backbone interact. energy: -0.000 local terms energy: -339.753515 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.397 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.300000 Total energy: -456.969301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.969301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.369301 (E_RNA) where: Base-Base interactions energy: -216.873 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.160 local terms energy: -173.335481 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: -66.600 (S_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: -349.865934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865934 (E_RNA) where: Base-Base interactions energy: -10.112 where: short stacking energy: -10.112 Base-Backbone interact. energy: -0.000 local terms energy: -339.753515 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.397 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 0.900000 Total energy: -515.769309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.769309 (E_RNA) where: Base-Base interactions energy: -277.829 where: short stacking energy: -176.837 Base-Backbone interact. energy: -1.526 local terms energy: -236.414944 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 0.950000 Total energy: -497.370859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.370859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170859 (E_RNA) where: Base-Base interactions energy: -243.255 where: short stacking energy: -163.038 Base-Backbone interact. energy: 0.074 local terms energy: -237.989941 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: -16.200 (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: 3 Temperature: 1.000000 Total energy: -413.811828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.811828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.211828 (E_RNA) where: Base-Base interactions energy: -179.069 where: short stacking energy: -159.263 Base-Backbone interact. energy: -1.009 local terms energy: -230.133866 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -432.808451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.808451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.008451 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.646 local terms energy: -210.555634 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: -10.800 (S_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: -375.841029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.441029 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.166 local terms energy: -196.245053 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: -14.400 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -483.892241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.492241 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.947 local terms energy: -191.108346 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -277.665592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.665592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.665592 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -50.119 Base-Backbone interact. energy: 1.278 local terms energy: -180.253950 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: 6.267 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -534.646662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.646662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.046662 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.283 local terms energy: -177.731200 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: -93.600 (S_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: -252.863425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.863425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.063425 (E_RNA) where: Base-Base interactions energy: -72.855 where: short stacking energy: -63.430 Base-Backbone interact. energy: 1.524 local terms energy: -179.733076 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -231.508530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.508530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.508530 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.054 local terms energy: -157.905317 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: 16.817 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 0.900000 Total energy: -606.608665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.608665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408665 (E_RNA) where: Base-Base interactions energy: -339.644 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.100 local terms energy: -250.664460 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: -16.200 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -536.457006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.457006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.057006 (E_RNA) where: Base-Base interactions energy: -292.756 where: short stacking energy: -165.103 Base-Backbone interact. energy: 0.810 local terms energy: -239.110528 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -510.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766125 (E_RNA) where: Base-Base interactions energy: -272.831 where: short stacking energy: -161.684 Base-Backbone interact. energy: 0.191 local terms energy: -207.126252 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -466.732409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.732409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.932409 (E_RNA) where: Base-Base interactions energy: -202.942 where: short stacking energy: -122.407 Base-Backbone interact. energy: -1.527 local terms energy: -215.463222 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -552.988343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.588343 (E_RNA) where: Base-Base interactions energy: -281.436 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.819 local terms energy: -202.333447 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -435.102140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.102140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.502140 (E_RNA) where: Base-Base interactions energy: -217.082 where: short stacking energy: -134.569 Base-Backbone interact. energy: 3.564 local terms energy: -181.983724 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: -39.600 (S_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: 4 Temperature: 1.200000 Total energy: -561.588117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788117 (E_RNA) where: Base-Base interactions energy: -278.160 where: short stacking energy: -118.887 Base-Backbone interact. energy: 0.385 local terms energy: -201.013037 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -336.457950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.457950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.657950 (E_RNA) where: Base-Base interactions energy: -143.144 where: short stacking energy: -82.171 Base-Backbone interact. energy: 4.972 local terms energy: -160.485975 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: -37.800 (S_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: -371.594721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.594721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.594721 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -78.225 Base-Backbone interact. energy: -2.008 local terms energy: -169.041069 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: -45.000 (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: 4 Temperature: 1.350000 Total energy: -296.355955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.355955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.955955 (E_RNA) where: Base-Base interactions energy: -140.034 where: short stacking energy: -78.178 Base-Backbone interact. energy: 2.989 local terms energy: -144.911716 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 4.269 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -648.207268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.207268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.207268 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -197.449 Base-Backbone interact. energy: 2.569 local terms energy: -249.480744 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -27.000 (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: 5 Temperature: 0.950000 Total energy: -629.804178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.804178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.804178 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -197.634 Base-Backbone interact. energy: -1.076 local terms energy: -252.293516 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: -9.000 (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: 5 Temperature: 1.000000 Total energy: -612.469520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469520 (E_RNA) where: Base-Base interactions energy: -352.970 where: short stacking energy: -163.442 Base-Backbone interact. energy: -1.616 local terms energy: -221.883427 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: -36.000 (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: 5 Temperature: 1.050000 Total energy: -628.280217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.280217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.680217 (E_RNA) where: Base-Base interactions energy: -315.495 where: short stacking energy: -161.242 Base-Backbone interact. energy: 0.367 local terms energy: -219.552078 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -505.739891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.739891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.939891 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -122.977 Base-Backbone interact. energy: 1.552 local terms energy: -200.171429 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -631.298707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.298707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.498707 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.914 local terms energy: -197.498500 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: -100.800 (S_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: 5 Temperature: 1.200000 Total energy: -445.024484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.024484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.824484 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -97.255 Base-Backbone interact. energy: 1.935 local terms energy: -199.462460 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -406.992151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.992151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.192151 (E_RNA) where: Base-Base interactions energy: -200.597 where: short stacking energy: -101.916 Base-Backbone interact. energy: 1.235 local terms energy: -169.830674 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: -37.800 (S_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: 5 Temperature: 1.300000 Total energy: -439.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019197 (E_RNA) where: Base-Base interactions energy: -194.894 where: short stacking energy: -91.197 Base-Backbone interact. energy: -1.260 local terms energy: -169.865772 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: -73.800 (S_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: -305.590509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.590509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.990509 (E_RNA) where: Base-Base interactions energy: -131.556 where: short stacking energy: -74.694 Base-Backbone interact. energy: 1.340 local terms energy: -153.774721 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: 10.845 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -658.688404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.688404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.888404 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -180.214 Base-Backbone interact. energy: -1.792 local terms energy: -263.691077 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -623.708938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.708938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508938 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -186.702 Base-Backbone interact. energy: -1.099 local terms energy: -238.252866 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: -25.200 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -669.818669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.818669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.218669 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -190.928 Base-Backbone interact. energy: 0.018 local terms energy: -247.146744 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -674.695851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.695851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.295851 (E_RNA) where: Base-Base interactions energy: -359.489 where: short stacking energy: -183.369 Base-Backbone interact. energy: 3.243 local terms energy: -232.050601 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -673.057196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.057196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257196 (E_RNA) where: Base-Base interactions energy: -350.177 where: short stacking energy: -166.954 Base-Backbone interact. energy: 3.631 local terms energy: -225.711538 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -555.633428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033428 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.240 local terms energy: -198.085808 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: -66.600 (S_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: 6 Temperature: 1.200000 Total energy: -487.120025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.120025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120025 (E_RNA) where: Base-Base interactions energy: -221.857 where: short stacking energy: -115.060 Base-Backbone interact. energy: 0.593 local terms energy: -202.856438 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: -63.000 (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: 6 Temperature: 1.250000 Total energy: -389.522049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.522049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.722049 (E_RNA) where: Base-Base interactions energy: -175.643 where: short stacking energy: -89.300 Base-Backbone interact. energy: -2.262 local terms energy: -164.816566 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: -46.800 (S_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: 6 Temperature: 1.300000 Total energy: -553.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.405419 (E_RNA) where: Base-Base interactions energy: -259.122 where: short stacking energy: -118.337 Base-Backbone interact. energy: 1.322 local terms energy: -194.605511 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: -100.800 (S_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: 6 Temperature: 1.350000 Total energy: -305.746775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.546775 (E_RNA) where: Base-Base interactions energy: -123.916 where: short stacking energy: -80.892 Base-Backbone interact. energy: -1.318 local terms energy: -155.312934 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: 1.911 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -729.158408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.158408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.758408 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -197.193 Base-Backbone interact. energy: -0.574 local terms energy: -255.119470 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -709.577099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.577099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.977099 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -159.626 Base-Backbone interact. energy: -2.594 local terms energy: -226.549908 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: -48.600 (S_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: -609.341425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741425 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -155.668 Base-Backbone interact. energy: -2.025 local terms energy: -213.822526 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -740.617814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.617814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.617814 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -191.948 Base-Backbone interact. energy: 0.145 local terms energy: -223.821651 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -117.000 (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: 7 Temperature: 1.100000 Total energy: -697.008429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.008429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208429 (E_RNA) where: Base-Base interactions energy: -366.499 where: short stacking energy: -167.440 Base-Backbone interact. energy: -1.149 local terms energy: -237.561123 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -572.178925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.178925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.778925 (E_RNA) where: Base-Base interactions energy: -288.768 where: short stacking energy: -139.591 Base-Backbone interact. energy: -2.321 local terms energy: -203.690453 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -480.172506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.172506 (E_RNA) where: Base-Base interactions energy: -228.575 where: short stacking energy: -107.967 Base-Backbone interact. energy: 0.571 local terms energy: -180.168113 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: -72.000 (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: 7 Temperature: 1.250000 Total energy: -643.465276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.465276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.065276 (E_RNA) where: Base-Base interactions energy: -329.789 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.892 local terms energy: -190.383957 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: -122.400 (S_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: 7 Temperature: 1.300000 Total energy: -439.653926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.653926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653926 (E_RNA) where: Base-Base interactions energy: -209.976 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.175 local terms energy: -166.503353 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: -63.000 (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: 7 Temperature: 1.350000 Total energy: -433.988643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.988643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188643 (E_RNA) where: Base-Base interactions energy: -188.626 where: short stacking energy: -95.229 Base-Backbone interact. energy: -1.491 local terms energy: -170.071918 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -783.620004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.620004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.620004 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -180.291 Base-Backbone interact. energy: -1.520 local terms energy: -267.324971 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: -63.000 (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: 8 Temperature: 0.950000 Total energy: -761.234565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.234565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.834565 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -199.582 Base-Backbone interact. energy: -0.361 local terms energy: -248.993161 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -773.591960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.591960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.191960 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -177.021 Base-Backbone interact. energy: 2.780 local terms energy: -253.957871 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: -122.400 (S_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: -644.025244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.025244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.625244 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -189.718 Base-Backbone interact. energy: -0.857 local terms energy: -255.918342 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -646.310968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.310968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310968 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -168.558 Base-Backbone interact. energy: -2.074 local terms energy: -208.019602 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: -81.000 (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: -666.100840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.100840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300840 (E_RNA) where: Base-Base interactions energy: -374.483 where: short stacking energy: -158.492 Base-Backbone interact. energy: -1.888 local terms energy: -197.930287 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: -91.800 (S_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: 8 Temperature: 1.200000 Total energy: -711.914537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.914537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314537 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -183.474 Base-Backbone interact. energy: 1.279 local terms energy: -219.388669 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -443.076447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.076447 (E_RNA) where: Base-Base interactions energy: -198.094 where: short stacking energy: -95.706 Base-Backbone interact. energy: -1.118 local terms energy: -171.864002 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: -72.000 (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: -474.473003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.473003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.673003 (E_RNA) where: Base-Base interactions energy: -255.296 where: short stacking energy: -122.439 Base-Backbone interact. energy: 0.110 local terms energy: -154.487302 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: -64.800 (S_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: 8 Temperature: 1.350000 Total energy: -444.210364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.210364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.410364 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -97.912 Base-Backbone interact. energy: 0.690 local terms energy: -189.673430 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -831.218044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.218044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.218044 (E_RNA) where: Base-Base interactions energy: -511.069 where: short stacking energy: -201.586 Base-Backbone interact. energy: -0.875 local terms energy: -247.274039 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: -72.000 (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: 9 Temperature: 0.950000 Total energy: -797.110074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.110074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.910074 (E_RNA) where: Base-Base interactions energy: -495.575 where: short stacking energy: -203.486 Base-Backbone interact. energy: -0.164 local terms energy: -258.170737 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: -43.200 (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: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -791.043025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.043025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.643025 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -197.959 Base-Backbone interact. energy: -1.213 local terms energy: -247.101972 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: -122.400 (S_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: 9 Temperature: 1.050000 Total energy: -683.615825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.615825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.615825 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -191.547 Base-Backbone interact. energy: -1.244 local terms energy: -249.416671 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: -63.000 (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: 9 Temperature: 1.100000 Total energy: -608.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702355 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -189.399 Base-Backbone interact. energy: 6.216 local terms energy: -233.799573 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -745.189587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.189587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.589587 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.418 local terms energy: -222.541422 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -636.759541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.759541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.359541 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -159.767 Base-Backbone interact. energy: 2.196 local terms energy: -201.465505 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -622.423287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.423287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.423287 (E_RNA) where: Base-Base interactions energy: -316.853 where: short stacking energy: -146.024 Base-Backbone interact. energy: 1.182 local terms energy: -198.752333 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: -108.000 (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: 9 Temperature: 1.300000 Total energy: -448.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373316 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -87.928 Base-Backbone interact. energy: -1.830 local terms energy: -188.836801 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: -63.000 (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: 9 Temperature: 1.350000 Total energy: -510.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783031 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.315 local terms energy: -184.845578 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -808.401361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.401361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.801361 (E_RNA) where: Base-Base interactions energy: -497.478 where: short stacking energy: -223.523 Base-Backbone interact. energy: 0.979 local terms energy: -272.302269 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -837.987495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.987495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.387495 (E_RNA) where: Base-Base interactions energy: -531.582 where: short stacking energy: -203.894 Base-Backbone interact. energy: -2.676 local terms energy: -246.129425 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: -57.600 (S_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: 10 Temperature: 1.000000 Total energy: -786.765992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.765992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.165992 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -186.057 Base-Backbone interact. energy: -1.020 local terms energy: -248.041619 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -654.157694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.157694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757694 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.552 local terms energy: -247.470183 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -787.584311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.584311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.784311 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -189.991 Base-Backbone interact. energy: -0.650 local terms energy: -211.663223 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -619.532840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.532840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.332840 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -180.970 Base-Backbone interact. energy: -1.477 local terms energy: -217.401553 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -25.200 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -700.721411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.721411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721411 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -171.989 Base-Backbone interact. energy: 1.807 local terms energy: -215.765259 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: -117.000 (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: 10 Temperature: 1.250000 Total energy: -607.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418040 (E_RNA) where: Base-Base interactions energy: -323.126 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.990 local terms energy: -195.302161 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: -88.200 (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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -552.441138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441138 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -123.992 Base-Backbone interact. energy: 1.591 local terms energy: -223.906217 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: -72.000 (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: 10 Temperature: 1.350000 Total energy: -496.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598449 (E_RNA) where: Base-Base interactions energy: -242.375 where: short stacking energy: -104.136 Base-Backbone interact. energy: 2.896 local terms energy: -172.119731 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -824.753557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.753557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.553557 (E_RNA) where: Base-Base interactions energy: -504.979 where: short stacking energy: -225.542 Base-Backbone interact. energy: -1.616 local terms energy: -274.958824 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -861.776784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.776784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.376784 (E_RNA) where: Base-Base interactions energy: -531.762 where: short stacking energy: -221.908 Base-Backbone interact. energy: 2.541 local terms energy: -273.155405 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -793.080747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.080747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.480747 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -183.490 Base-Backbone interact. energy: -0.917 local terms energy: -253.810289 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -816.381740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.381740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.381740 (E_RNA) where: Base-Base interactions energy: -456.877 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.186 local terms energy: -242.318786 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -117.000 (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: 11 Temperature: 1.100000 Total energy: -671.888334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.888334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288334 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -171.558 Base-Backbone interact. energy: -1.577 local terms energy: -222.725357 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -749.774528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.774528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.374528 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.659 local terms energy: -231.623269 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -600.534038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934038 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.136 local terms energy: -215.360846 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -566.725470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125470 (E_RNA) where: Base-Base interactions energy: -280.767 where: short stacking energy: -125.654 Base-Backbone interact. energy: -2.635 local terms energy: -198.723198 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: -84.600 (S_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: 11 Temperature: 1.300000 Total energy: -584.017226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.617226 (E_RNA) where: Base-Base interactions energy: -316.826 where: short stacking energy: -140.126 Base-Backbone interact. energy: -1.317 local terms energy: -179.473770 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: -86.400 (S_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: 11 Temperature: 1.350000 Total energy: -522.027192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.027192 (E_RNA) where: Base-Base interactions energy: -263.052 where: short stacking energy: -123.524 Base-Backbone interact. energy: 0.766 local terms energy: -169.741085 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: -90.000 (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: 12 Temperature: 0.900000 Total energy: -861.373070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.373070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.173070 (E_RNA) where: Base-Base interactions energy: -523.488 where: short stacking energy: -225.309 Base-Backbone interact. energy: -0.240 local terms energy: -276.445210 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -840.494653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.494653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.294653 (E_RNA) where: Base-Base interactions energy: -515.318 where: short stacking energy: -218.241 Base-Backbone interact. energy: 3.399 local terms energy: -285.375430 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -69.608 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: -43.200 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -807.877254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.877254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.477254 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -207.762 Base-Backbone interact. energy: 1.370 local terms energy: -241.055061 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -832.396582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.396582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.596582 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -209.502 Base-Backbone interact. energy: 0.213 local terms energy: -255.016240 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: -127.800 (S_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: 12 Temperature: 1.100000 Total energy: -769.458499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.458499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.858499 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -189.122 Base-Backbone interact. energy: 0.605 local terms energy: -206.677025 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -660.739122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.739122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939122 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -168.141 Base-Backbone interact. energy: -1.216 local terms energy: -207.257186 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -592.160867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960867 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -154.361 Base-Backbone interact. energy: -1.194 local terms energy: -219.322979 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -676.029991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.029991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829991 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -145.487 Base-Backbone interact. energy: -2.477 local terms energy: -187.339452 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -543.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.447267 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -111.492 Base-Backbone interact. energy: 0.873 local terms energy: -193.901148 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: -97.200 (S_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: 12 Temperature: 1.350000 Total energy: -544.226293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.426293 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -140.983 Base-Backbone interact. energy: 1.334 local terms energy: -162.120144 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -868.542102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.542102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.942102 (E_RNA) where: Base-Base interactions energy: -544.503 where: short stacking energy: -216.508 Base-Backbone interact. energy: 0.069 local terms energy: -257.508145 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -825.359567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.359567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.959567 (E_RNA) where: Base-Base interactions energy: -511.315 where: short stacking energy: -234.616 Base-Backbone interact. energy: -1.905 local terms energy: -270.739154 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -823.531193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.531193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.731193 (E_RNA) where: Base-Base interactions energy: -454.072 where: short stacking energy: -199.919 Base-Backbone interact. energy: 2.136 local terms energy: -243.795238 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -825.265235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.265235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.065235 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -203.200 Base-Backbone interact. energy: 0.987 local terms energy: -258.014232 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -810.667320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.667320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.067320 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -187.599 Base-Backbone interact. energy: -2.218 local terms energy: -253.994908 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -611.443669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.443669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643669 (E_RNA) where: Base-Base interactions energy: -329.345 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.321 local terms energy: -189.977744 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -597.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605266 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.901 local terms energy: -208.335250 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -711.005251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.005251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405251 (E_RNA) where: Base-Base interactions energy: -370.861 where: short stacking energy: -166.269 Base-Backbone interact. energy: 0.777 local terms energy: -211.321507 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: -129.600 (S_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: -554.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.343889 (E_RNA) where: Base-Base interactions energy: -283.794 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.668 local terms energy: -177.882087 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: -91.800 (S_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: 13 Temperature: 1.350000 Total energy: -599.656427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.056427 (E_RNA) where: Base-Base interactions energy: -316.334 where: short stacking energy: -116.886 Base-Backbone interact. energy: 1.168 local terms energy: -163.890099 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -863.101290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.101290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.301290 (E_RNA) where: Base-Base interactions energy: -526.284 where: short stacking energy: -205.577 Base-Backbone interact. energy: -2.837 local terms energy: -260.179679 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -852.219258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.219258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.019258 (E_RNA) where: Base-Base interactions energy: -532.471 where: short stacking energy: -253.068 Base-Backbone interact. energy: -1.540 local terms energy: -275.007961 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -77.384 Dist. restrs. and SS energy: -43.200 (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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -859.813365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.813365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.213365 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -225.348 Base-Backbone interact. energy: -0.013 local terms energy: -273.042105 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -817.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.708953 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -179.918 Base-Backbone interact. energy: -1.040 local terms energy: -258.852475 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -127.800 (S_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: 14 Temperature: 1.100000 Total energy: -838.724360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.724360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.924360 (E_RNA) where: Base-Base interactions energy: -457.313 where: short stacking energy: -203.270 Base-Backbone interact. energy: -1.335 local terms energy: -252.275988 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -640.960641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.960641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360641 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -139.582 Base-Backbone interact. energy: -1.275 local terms energy: -221.972569 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -746.996719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.996719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796719 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -155.843 Base-Backbone interact. energy: -2.088 local terms energy: -209.000116 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -627.314991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.314991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114991 (E_RNA) where: Base-Base interactions energy: -367.083 where: short stacking energy: -170.888 Base-Backbone interact. energy: 1.304 local terms energy: -227.336235 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -631.980005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.980005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380005 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -127.727 Base-Backbone interact. energy: 1.332 local terms energy: -191.915961 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: -120.600 (S_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: 14 Temperature: 1.350000 Total energy: -528.141950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.741950 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -114.683 Base-Backbone interact. energy: -1.825 local terms energy: -146.634109 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -867.535916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.535916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.135916 (E_RNA) where: Base-Base interactions energy: -539.394 where: short stacking energy: -218.852 Base-Backbone interact. energy: -1.417 local terms energy: -258.324575 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -883.979450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.979450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.979450 (E_RNA) where: Base-Base interactions energy: -474.241 where: short stacking energy: -238.384 Base-Backbone interact. energy: 0.014 local terms energy: -283.752303 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: -126.000 (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: 15 Temperature: 1.000000 Total energy: -823.141838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.141838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.141838 (E_RNA) where: Base-Base interactions energy: -521.550 where: short stacking energy: -233.646 Base-Backbone interact. energy: 1.145 local terms energy: -266.735896 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: -36.000 (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: 15 Temperature: 1.050000 Total energy: -839.904730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.904730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.904730 (E_RNA) where: Base-Base interactions energy: -457.181 where: short stacking energy: -196.000 Base-Backbone interact. energy: -1.019 local terms energy: -255.704865 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: -126.000 (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: 15 Temperature: 1.100000 Total energy: -804.069777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.069777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.469777 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -196.662 Base-Backbone interact. energy: 0.350 local terms energy: -232.274492 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -791.444629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.444629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.844629 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -188.702 Base-Backbone interact. energy: -0.867 local terms energy: -220.092944 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -581.637086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037086 (E_RNA) where: Base-Base interactions energy: -297.670 where: short stacking energy: -120.475 Base-Backbone interact. energy: -2.086 local terms energy: -179.281384 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -653.343378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.343378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343378 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.394 local terms energy: -198.841114 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: -117.000 (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: 15 Temperature: 1.300000 Total energy: -574.516916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916916 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.817 local terms energy: -166.444810 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: -30.600 (S_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: 15 Temperature: 1.350000 Total energy: -581.794550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.994550 (E_RNA) where: Base-Base interactions energy: -318.997 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.815 local terms energy: -152.182858 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -915.883879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.883879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.083879 (E_RNA) where: Base-Base interactions energy: -503.285 where: short stacking energy: -240.047 Base-Backbone interact. energy: -1.116 local terms energy: -283.683250 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -823.881036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.881036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.681036 (E_RNA) where: Base-Base interactions energy: -515.860 where: short stacking energy: -192.293 Base-Backbone interact. energy: 0.697 local terms energy: -238.518223 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -846.706368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.706368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.306368 (E_RNA) where: Base-Base interactions energy: -516.268 where: short stacking energy: -253.499 Base-Backbone interact. energy: -1.380 local terms energy: -278.659219 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -78.882 Dist. restrs. and SS energy: -50.400 (S_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: 16 Temperature: 1.050000 Total energy: -848.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.164775 (E_RNA) where: Base-Base interactions energy: -455.735 where: short stacking energy: -204.408 Base-Backbone interact. energy: 0.136 local terms energy: -263.565396 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -851.147612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.147612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.947612 (E_RNA) where: Base-Base interactions energy: -468.711 where: short stacking energy: -224.195 Base-Backbone interact. energy: 0.095 local terms energy: -249.331317 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -803.471833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.471833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.071833 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -179.655 Base-Backbone interact. energy: 0.433 local terms energy: -239.919059 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -717.440754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.440754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440754 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -183.711 Base-Backbone interact. energy: 1.377 local terms energy: -183.551889 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -547.107106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.307106 (E_RNA) where: Base-Base interactions energy: -284.634 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.166 local terms energy: -179.507326 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: -82.800 (S_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: 16 Temperature: 1.300000 Total energy: -637.785136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.785136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.585136 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -135.036 Base-Backbone interact. energy: 1.350 local terms energy: -168.980767 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: -124.200 (S_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: 16 Temperature: 1.350000 Total energy: -481.051730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851730 (E_RNA) where: Base-Base interactions energy: -276.608 where: short stacking energy: -114.822 Base-Backbone interact. energy: 2.212 local terms energy: -181.455243 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -977.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.065263 (E_RNA) where: Base-Base interactions energy: -550.526 where: short stacking energy: -261.088 Base-Backbone interact. energy: -0.591 local terms energy: -296.947577 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -876.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.194792 (E_RNA) where: Base-Base interactions energy: -540.685 where: short stacking energy: -265.519 Base-Backbone interact. energy: -1.796 local terms energy: -283.713603 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -788.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.507646 (E_RNA) where: Base-Base interactions energy: -475.474 where: short stacking energy: -183.619 Base-Backbone interact. energy: -0.496 local terms energy: -245.537818 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -894.639568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.639568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.639568 (E_RNA) where: Base-Base interactions energy: -493.422 where: short stacking energy: -199.301 Base-Backbone interact. energy: -0.312 local terms energy: -256.905920 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: -144.000 (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: 17 Temperature: 1.100000 Total energy: -843.167451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.167451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567451 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -211.978 Base-Backbone interact. energy: 1.295 local terms energy: -265.798990 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -844.740749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.740749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.140749 (E_RNA) where: Base-Base interactions energy: -477.710 where: short stacking energy: -213.111 Base-Backbone interact. energy: -0.470 local terms energy: -218.960849 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -728.103568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.103568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.503568 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -183.052 Base-Backbone interact. energy: 0.228 local terms energy: -202.099782 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: -120.600 (S_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: 17 Temperature: 1.250000 Total energy: -669.923567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923567 (E_RNA) where: Base-Base interactions energy: -358.864 where: short stacking energy: -152.678 Base-Backbone interact. energy: 0.164 local terms energy: -185.223355 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: -126.000 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -532.070306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.270306 (E_RNA) where: Base-Base interactions energy: -252.011 where: short stacking energy: -116.897 Base-Backbone interact. energy: -2.129 local terms energy: -204.130293 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: -73.800 (S_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: 17 Temperature: 1.350000 Total energy: -431.196793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.196793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.596793 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -102.751 Base-Backbone interact. energy: 0.762 local terms energy: -167.810195 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -980.720624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.720624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.920624 (E_RNA) where: Base-Base interactions energy: -563.443 where: short stacking energy: -264.422 Base-Backbone interact. energy: -0.418 local terms energy: -289.059522 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -78.848 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -844.080558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.080558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.680558 (E_RNA) where: Base-Base interactions energy: -520.298 where: short stacking energy: -245.614 Base-Backbone interact. energy: 0.007 local terms energy: -273.390059 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -933.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.821136 (E_RNA) where: Base-Base interactions energy: -520.940 where: short stacking energy: -215.503 Base-Backbone interact. energy: 1.709 local terms energy: -271.590206 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -767.646983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.646983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.646983 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -168.320 Base-Backbone interact. energy: -1.771 local terms energy: -231.514454 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: -63.000 (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: 18 Temperature: 1.100000 Total energy: -846.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.460783 (E_RNA) where: Base-Base interactions energy: -455.228 where: short stacking energy: -199.318 Base-Backbone interact. energy: 3.450 local terms energy: -246.682566 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -788.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.658851 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -183.738 Base-Backbone interact. energy: -1.610 local terms energy: -239.833288 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -757.151212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.151212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.751212 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -180.136 Base-Backbone interact. energy: 0.746 local terms energy: -213.373439 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -706.716017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.716017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916017 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.738 local terms energy: -197.231561 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: -118.800 (S_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: 18 Temperature: 1.300000 Total energy: -522.812875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.012875 (E_RNA) where: Base-Base interactions energy: -277.340 where: short stacking energy: -128.657 Base-Backbone interact. energy: 1.194 local terms energy: -172.867569 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: -73.800 (S_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: 18 Temperature: 1.350000 Total energy: -496.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.882347 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -95.405 Base-Backbone interact. energy: 1.744 local terms energy: -153.848279 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -975.570840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.570840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.770840 (E_RNA) where: Base-Base interactions energy: -540.322 where: short stacking energy: -258.082 Base-Backbone interact. energy: -1.415 local terms energy: -306.033452 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -127.800 (S_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: 19 Temperature: 0.950000 Total energy: -982.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.276688 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -241.968 Base-Backbone interact. energy: -0.277 local terms energy: -270.418414 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -821.649134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.649134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.049134 (E_RNA) where: Base-Base interactions energy: -503.674 where: short stacking energy: -234.334 Base-Backbone interact. energy: 3.264 local terms energy: -272.639324 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -904.778859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.778859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.578859 (E_RNA) where: Base-Base interactions energy: -500.583 where: short stacking energy: -194.108 Base-Backbone interact. energy: -0.744 local terms energy: -252.251638 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -711.684277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.684277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.284277 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -163.343 Base-Backbone interact. energy: -2.944 local terms energy: -237.503278 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: -68.400 (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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -793.159832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.159832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.359832 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.642 local terms energy: -244.846730 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: -118.800 (S_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: 19 Temperature: 1.200000 Total energy: -767.053926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.053926 (E_RNA) where: Base-Base interactions energy: -407.292 where: short stacking energy: -183.330 Base-Backbone interact. energy: -0.556 local terms energy: -233.205478 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: -126.000 (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: 19 Temperature: 1.250000 Total energy: -714.498525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.498525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098525 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.087 local terms energy: -205.739231 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: -122.400 (S_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: 19 Temperature: 1.300000 Total energy: -565.214814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614814 (E_RNA) where: Base-Base interactions energy: -298.086 where: short stacking energy: -138.983 Base-Backbone interact. energy: -1.001 local terms energy: -181.528505 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: -84.600 (S_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: 19 Temperature: 1.350000 Total energy: -549.292547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.292547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.692547 (E_RNA) where: Base-Base interactions energy: -277.160 where: short stacking energy: -115.520 Base-Backbone interact. energy: 0.543 local terms energy: -179.075792 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1028.267430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.267430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.867430 (E_RNA) where: Base-Base interactions energy: -593.664 where: short stacking energy: -257.863 Base-Backbone interact. energy: -0.754 local terms energy: -293.449173 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -942.153328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.153328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.353328 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -251.424 Base-Backbone interact. energy: -0.821 local terms energy: -290.254795 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: -127.800 (S_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: 20 Temperature: 1.000000 Total energy: -935.481918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.481918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.081918 (E_RNA) where: Base-Base interactions energy: -516.126 where: short stacking energy: -223.605 Base-Backbone interact. energy: -2.272 local terms energy: -267.684120 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -836.710659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.710659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.110659 (E_RNA) where: Base-Base interactions energy: -503.240 where: short stacking energy: -226.791 Base-Backbone interact. energy: -3.125 local terms energy: -281.745382 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -861.460335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.460335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.060335 (E_RNA) where: Base-Base interactions energy: -505.009 where: short stacking energy: -212.143 Base-Backbone interact. energy: 0.245 local terms energy: -234.296360 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -699.575715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.575715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.175715 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -171.729 Base-Backbone interact. energy: 4.853 local terms energy: -218.435123 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -780.040473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.040473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.640473 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -193.636 Base-Backbone interact. energy: -0.526 local terms energy: -236.075875 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -699.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242294 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -139.309 Base-Backbone interact. energy: -3.357 local terms energy: -200.317599 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: -126.000 (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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -579.586194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.786194 (E_RNA) where: Base-Base interactions energy: -285.081 where: short stacking energy: -123.090 Base-Backbone interact. energy: 1.385 local terms energy: -186.089263 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: -109.800 (S_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: 20 Temperature: 1.350000 Total energy: -576.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.641261 (E_RNA) where: Base-Base interactions energy: -298.245 where: short stacking energy: -115.908 Base-Backbone interact. energy: 1.132 local terms energy: -173.528673 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1020.750882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.950882 (E_RNA) where: Base-Base interactions energy: -590.736 where: short stacking energy: -271.330 Base-Backbone interact. energy: -1.057 local terms energy: -292.158789 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: -136.800 (S_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: 21 Temperature: 0.950000 Total energy: -979.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.051905 (E_RNA) where: Base-Base interactions energy: -586.365 where: short stacking energy: -217.920 Base-Backbone interact. energy: 3.265 local terms energy: -248.952442 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -927.827360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.827360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.827360 (E_RNA) where: Base-Base interactions energy: -516.488 where: short stacking energy: -240.971 Base-Backbone interact. energy: -0.342 local terms energy: -284.997528 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: -126.000 (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: 21 Temperature: 1.050000 Total energy: -885.506706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.506706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.506706 (E_RNA) where: Base-Base interactions energy: -501.760 where: short stacking energy: -208.982 Base-Backbone interact. energy: -0.665 local terms energy: -266.081057 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: -117.000 (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: 21 Temperature: 1.100000 Total energy: -776.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.921456 (E_RNA) where: Base-Base interactions energy: -478.242 where: short stacking energy: -201.262 Base-Backbone interact. energy: -1.432 local terms energy: -246.247175 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -789.716316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.716316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.316316 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -192.989 Base-Backbone interact. energy: -1.588 local terms energy: -242.029054 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -639.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724432 (E_RNA) where: Base-Base interactions energy: -371.101 where: short stacking energy: -144.244 Base-Backbone interact. energy: 0.342 local terms energy: -199.965634 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -708.055885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.055885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055885 (E_RNA) where: Base-Base interactions energy: -350.175 where: short stacking energy: -150.543 Base-Backbone interact. energy: 0.860 local terms energy: -232.739955 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: -126.000 (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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -643.026353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.026353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626353 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -129.255 Base-Backbone interact. energy: -2.097 local terms energy: -202.148924 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: -113.400 (S_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: 21 Temperature: 1.350000 Total energy: -662.026380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.026380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226380 (E_RNA) where: Base-Base interactions energy: -347.220 where: short stacking energy: -161.744 Base-Backbone interact. energy: 1.353 local terms energy: -188.359275 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1033.146754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.146754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.946754 (E_RNA) where: Base-Base interactions energy: -605.150 where: short stacking energy: -240.347 Base-Backbone interact. energy: -2.202 local terms energy: -274.594507 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1008.043597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.043597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.443597 (E_RNA) where: Base-Base interactions energy: -586.018 where: short stacking energy: -251.994 Base-Backbone interact. energy: -0.247 local terms energy: -283.177807 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -909.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.310839 (E_RNA) where: Base-Base interactions energy: -501.961 where: short stacking energy: -215.291 Base-Backbone interact. energy: -0.171 local terms energy: -279.178812 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -864.295046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.295046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.895046 (E_RNA) where: Base-Base interactions energy: -484.561 where: short stacking energy: -207.263 Base-Backbone interact. energy: -0.269 local terms energy: -257.064679 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -799.175655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.175655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.575655 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -199.745 Base-Backbone interact. energy: -0.452 local terms energy: -225.587070 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -757.175075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.175075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.375075 (E_RNA) where: Base-Base interactions energy: -482.079 where: short stacking energy: -201.280 Base-Backbone interact. energy: -1.211 local terms energy: -218.085670 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -55.800 (S_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: -707.445668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.445668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045668 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.699 local terms energy: -212.521206 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -541.021888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.621888 (E_RNA) where: Base-Base interactions energy: -294.068 where: short stacking energy: -126.419 Base-Backbone interact. energy: -2.747 local terms energy: -175.807478 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: -68.400 (S_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: 22 Temperature: 1.300000 Total energy: -698.659196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.659196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059196 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -149.838 Base-Backbone interact. energy: -1.049 local terms energy: -182.085702 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: -129.600 (S_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: 22 Temperature: 1.350000 Total energy: -666.365237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.365237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965237 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -153.924 Base-Backbone interact. energy: -1.580 local terms energy: -175.931525 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1014.369044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.369044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.969044 (E_RNA) where: Base-Base interactions energy: -591.538 where: short stacking energy: -230.190 Base-Backbone interact. energy: 2.218 local terms energy: -275.649120 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -149.400 (S_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: 23 Temperature: 0.950000 Total energy: -1003.754763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.754763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.554763 (E_RNA) where: Base-Base interactions energy: -582.822 where: short stacking energy: -249.070 Base-Backbone interact. energy: 1.184 local terms energy: -279.917420 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -920.266465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.266465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.266465 (E_RNA) where: Base-Base interactions energy: -519.258 where: short stacking energy: -229.484 Base-Backbone interact. energy: -1.226 local terms energy: -273.781772 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -70.490 Dist. restrs. and SS energy: -126.000 (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: 23 Temperature: 1.050000 Total energy: -857.838950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.838950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.838950 (E_RNA) where: Base-Base interactions energy: -492.702 where: short stacking energy: -222.030 Base-Backbone interact. energy: -0.597 local terms energy: -247.540381 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: -117.000 (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: 23 Temperature: 1.100000 Total energy: -806.624095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.624095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.024095 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -192.631 Base-Backbone interact. energy: -0.283 local terms energy: -237.158661 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -745.154090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.154090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.354090 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -214.579 Base-Backbone interact. energy: 1.261 local terms energy: -244.018669 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -54.755 Dist. restrs. and SS energy: -55.800 (S_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: -774.387941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.387941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.787941 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -172.307 Base-Backbone interact. energy: -1.026 local terms energy: -233.743894 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -747.171390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.171390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571390 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -175.166 Base-Backbone interact. energy: -1.305 local terms energy: -208.886113 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: -129.600 (S_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: 23 Temperature: 1.300000 Total energy: -502.886432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.886432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.486432 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -95.737 Base-Backbone interact. energy: -2.341 local terms energy: -173.748560 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: -77.400 (S_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: 23 Temperature: 1.350000 Total energy: -714.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159798 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -146.619 Base-Backbone interact. energy: 0.480 local terms energy: -205.716347 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1035.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.610935 (E_RNA) where: Base-Base interactions energy: -601.375 where: short stacking energy: -265.302 Base-Backbone interact. energy: -1.440 local terms energy: -286.796507 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: -145.800 (S_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: 24 Temperature: 0.950000 Total energy: -986.090477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.090477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.890477 (E_RNA) where: Base-Base interactions energy: -578.175 where: short stacking energy: -202.425 Base-Backbone interact. energy: -0.619 local terms energy: -256.096739 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -928.987132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.987132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.787132 (E_RNA) where: Base-Base interactions energy: -540.099 where: short stacking energy: -227.933 Base-Backbone interact. energy: -1.193 local terms energy: -263.494902 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -883.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.922546 (E_RNA) where: Base-Base interactions energy: -505.781 where: short stacking energy: -219.274 Base-Backbone interact. energy: 0.049 local terms energy: -257.190743 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: -120.600 (S_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: 24 Temperature: 1.100000 Total energy: -819.174811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.174811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.574811 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -200.968 Base-Backbone interact. energy: -0.400 local terms energy: -243.467687 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -738.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.142081 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -220.212 Base-Backbone interact. energy: -1.782 local terms energy: -242.435672 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: -52.200 (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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -756.065611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.065611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.065611 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.625 local terms energy: -218.733340 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: -126.000 (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: 24 Temperature: 1.250000 Total energy: -747.711523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.711523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711523 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -177.219 Base-Backbone interact. energy: 4.007 local terms energy: -249.281915 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: -126.000 (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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -718.529352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.529352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129352 (E_RNA) where: Base-Base interactions energy: -384.359 where: short stacking energy: -174.846 Base-Backbone interact. energy: 0.471 local terms energy: -212.241613 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: -122.400 (S_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: 24 Temperature: 1.350000 Total energy: -537.327792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.727792 (E_RNA) where: Base-Base interactions energy: -265.454 where: short stacking energy: -116.615 Base-Backbone interact. energy: -2.781 local terms energy: -166.492369 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1028.142832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.142832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.942832 (E_RNA) where: Base-Base interactions energy: -595.876 where: short stacking energy: -253.744 Base-Backbone interact. energy: -1.050 local terms energy: -280.017373 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -980.325312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.325312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.725312 (E_RNA) where: Base-Base interactions energy: -570.899 where: short stacking energy: -254.778 Base-Backbone interact. energy: 2.800 local terms energy: -282.626340 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: -129.600 (S_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: 25 Temperature: 1.000000 Total energy: -974.033356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.033356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433356 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -226.186 Base-Backbone interact. energy: -0.745 local terms energy: -267.819305 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -884.792972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.792972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.192972 (E_RNA) where: Base-Base interactions energy: -509.876 where: short stacking energy: -218.422 Base-Backbone interact. energy: 0.489 local terms energy: -254.805860 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: -120.600 (S_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: 25 Temperature: 1.100000 Total energy: -829.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.018404 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -221.197 Base-Backbone interact. energy: 3.775 local terms energy: -264.747845 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -740.958040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.958040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.158040 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -179.482 Base-Backbone interact. energy: -1.762 local terms energy: -234.022804 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: -127.800 (S_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: 25 Temperature: 1.200000 Total energy: -719.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.158196 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -184.782 Base-Backbone interact. energy: -1.271 local terms energy: -226.537513 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. 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: -746.113270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.113270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.913270 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -164.889 Base-Backbone interact. energy: -1.137 local terms energy: -229.518695 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -729.117737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.117737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.117737 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -177.262 Base-Backbone interact. energy: -1.262 local terms energy: -215.044568 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: -126.000 (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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -563.304517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904517 (E_RNA) where: Base-Base interactions energy: -285.130 where: short stacking energy: -117.679 Base-Backbone interact. energy: -1.694 local terms energy: -181.080865 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1037.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.613897 (E_RNA) where: Base-Base interactions energy: -594.338 where: short stacking energy: -254.222 Base-Backbone interact. energy: -0.292 local terms energy: -292.983694 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -982.710658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.710658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.910658 (E_RNA) where: Base-Base interactions energy: -579.663 where: short stacking energy: -260.436 Base-Backbone interact. energy: -0.524 local terms energy: -274.724279 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: -127.800 (S_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: 26 Temperature: 1.000000 Total energy: -993.080485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.080485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.880485 (E_RNA) where: Base-Base interactions energy: -591.502 where: short stacking energy: -223.316 Base-Backbone interact. energy: 1.264 local terms energy: -251.642463 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -886.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.704222 (E_RNA) where: Base-Base interactions energy: -488.749 where: short stacking energy: -225.633 Base-Backbone interact. energy: -0.636 local terms energy: -276.319301 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: -120.600 (S_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: 26 Temperature: 1.100000 Total energy: -777.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.584408 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -168.754 Base-Backbone interact. energy: 1.543 local terms energy: -241.346524 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: -126.000 (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: 26 Temperature: 1.150000 Total energy: -790.407875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.407875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.607875 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -194.801 Base-Backbone interact. energy: 0.266 local terms energy: -228.437245 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -771.020963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.020963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.420963 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -176.389 Base-Backbone interact. energy: 1.451 local terms energy: -229.344065 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -686.516617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.516617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.716617 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -183.952 Base-Backbone interact. energy: -2.272 local terms energy: -225.719517 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: -55.800 (S_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: 26 Temperature: 1.300000 Total energy: -737.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144488 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -181.498 Base-Backbone interact. energy: 0.527 local terms energy: -214.058461 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: -124.200 (S_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: 26 Temperature: 1.350000 Total energy: -557.626118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.626118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626118 (E_RNA) where: Base-Base interactions energy: -278.306 where: short stacking energy: -116.965 Base-Backbone interact. energy: 0.804 local terms energy: -181.123570 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: -99.000 (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: 27 Temperature: 0.900000 Total energy: -1029.267568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.267568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.667568 (E_RNA) where: Base-Base interactions energy: -599.024 where: short stacking energy: -256.500 Base-Backbone interact. energy: -1.191 local terms energy: -281.452405 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: -147.600 (S_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: 27 Temperature: 0.950000 Total energy: -1017.640153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.640153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.440153 (E_RNA) where: Base-Base interactions energy: -595.713 where: short stacking energy: -220.772 Base-Backbone interact. energy: 0.197 local terms energy: -270.923929 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -994.691596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.691596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.091596 (E_RNA) where: Base-Base interactions energy: -588.846 where: short stacking energy: -260.230 Base-Backbone interact. energy: -1.062 local terms energy: -275.183627 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -865.732111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.732111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.732111 (E_RNA) where: Base-Base interactions energy: -499.133 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.375 local terms energy: -249.224967 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: -117.000 (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: 27 Temperature: 1.100000 Total energy: -747.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.420945 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -162.898 Base-Backbone interact. energy: 0.433 local terms energy: -227.416392 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: -126.000 (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: 27 Temperature: 1.150000 Total energy: -812.041821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.041821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.241821 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -186.809 Base-Backbone interact. energy: -1.214 local terms energy: -252.177872 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: -127.800 (S_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: 27 Temperature: 1.200000 Total energy: -817.443367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.443367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643367 (E_RNA) where: Base-Base interactions energy: -450.623 where: short stacking energy: -193.916 Base-Backbone interact. energy: 1.391 local terms energy: -240.411780 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -734.872927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.872927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072927 (E_RNA) where: Base-Base interactions energy: -382.920 where: short stacking energy: -149.216 Base-Backbone interact. energy: -1.522 local terms energy: -222.631114 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -127.800 (S_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: 27 Temperature: 1.300000 Total energy: -606.815504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015504 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -160.268 Base-Backbone interact. energy: -1.524 local terms energy: -194.715417 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -55.800 (S_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: 27 Temperature: 1.350000 Total energy: -588.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988353 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -136.548 Base-Backbone interact. energy: 2.013 local terms energy: -180.998182 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1026.535815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.535815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.335815 (E_RNA) where: Base-Base interactions energy: -597.010 where: short stacking energy: -254.166 Base-Backbone interact. energy: -1.723 local terms energy: -276.602576 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1015.888697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.888697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.288697 (E_RNA) where: Base-Base interactions energy: -596.187 where: short stacking energy: -242.893 Base-Backbone interact. energy: -0.692 local terms energy: -271.408965 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -967.176625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.176625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.576625 (E_RNA) where: Base-Base interactions energy: -555.004 where: short stacking energy: -240.617 Base-Backbone interact. energy: -1.017 local terms energy: -281.555463 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -857.293947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.293947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.893947 (E_RNA) where: Base-Base interactions energy: -474.756 where: short stacking energy: -205.939 Base-Backbone interact. energy: -2.214 local terms energy: -257.924144 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -861.034987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.034987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.034987 (E_RNA) where: Base-Base interactions energy: -464.130 where: short stacking energy: -217.955 Base-Backbone interact. energy: -0.333 local terms energy: -270.571885 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: -126.000 (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: 28 Temperature: 1.150000 Total energy: -783.973491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.973491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.373491 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -203.224 Base-Backbone interact. energy: 1.034 local terms energy: -214.108208 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -749.650301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.650301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.650301 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -182.504 Base-Backbone interact. energy: -1.721 local terms energy: -217.083106 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: -126.000 (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: 28 Temperature: 1.250000 Total energy: -805.871337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.871337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.071337 (E_RNA) where: Base-Base interactions energy: -447.942 where: short stacking energy: -200.246 Base-Backbone interact. energy: -0.471 local terms energy: -229.658238 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: -127.800 (S_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: 28 Temperature: 1.300000 Total energy: -607.444499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.444499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.644499 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -125.951 Base-Backbone interact. energy: 2.253 local terms energy: -192.796147 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: -100.800 (S_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: 28 Temperature: 1.350000 Total energy: -489.994943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.594943 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -109.045 Base-Backbone interact. energy: 3.350 local terms energy: -181.372311 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1025.794030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.794030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.194030 (E_RNA) where: Base-Base interactions energy: -599.186 where: short stacking energy: -236.202 Base-Backbone interact. energy: -1.468 local terms energy: -277.539652 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -147.600 (S_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: 29 Temperature: 0.950000 Total energy: -1039.104287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.104287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.904287 (E_RNA) where: Base-Base interactions energy: -620.239 where: short stacking energy: -253.285 Base-Backbone interact. energy: -1.690 local terms energy: -265.975075 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -987.149176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.149176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.349176 (E_RNA) where: Base-Base interactions energy: -564.304 where: short stacking energy: -244.475 Base-Backbone interact. energy: -1.042 local terms energy: -294.003276 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -864.755260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.755260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.955260 (E_RNA) where: Base-Base interactions energy: -488.044 where: short stacking energy: -209.540 Base-Backbone interact. energy: 0.334 local terms energy: -258.245672 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -848.553684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.553684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.553684 (E_RNA) where: Base-Base interactions energy: -457.101 where: short stacking energy: -220.923 Base-Backbone interact. energy: -1.128 local terms energy: -264.324683 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: -126.000 (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: 29 Temperature: 1.150000 Total energy: -774.514872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.514872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.314872 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -187.869 Base-Backbone interact. energy: -0.117 local terms energy: -224.295891 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: -124.200 (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: 29 Temperature: 1.200000 Total energy: -764.485104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.485104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.285104 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -201.657 Base-Backbone interact. energy: -1.554 local terms energy: -205.466144 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -814.199788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.199788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.599788 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -193.061 Base-Backbone interact. energy: -0.469 local terms energy: -232.488781 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: -129.600 (S_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: 29 Temperature: 1.300000 Total energy: -665.772314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.772314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.972314 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -157.384 Base-Backbone interact. energy: 0.531 local terms energy: -201.677850 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: -100.800 (S_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: 29 Temperature: 1.350000 Total energy: -506.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.978463 (E_RNA) where: Base-Base interactions energy: -236.383 where: short stacking energy: -114.335 Base-Backbone interact. energy: 0.088 local terms energy: -201.683818 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1075.891851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.891851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.491851 (E_RNA) where: Base-Base interactions energy: -657.283 where: short stacking energy: -265.843 Base-Backbone interact. energy: -0.470 local terms energy: -268.738384 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1031.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.633065 (E_RNA) where: Base-Base interactions energy: -596.768 where: short stacking energy: -246.502 Base-Backbone interact. energy: -0.382 local terms energy: -286.482929 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -49.108 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -996.648523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.648523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.048523 (E_RNA) where: Base-Base interactions energy: -579.587 where: short stacking energy: -251.206 Base-Backbone interact. energy: -0.583 local terms energy: -286.878584 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -866.683007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.683007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.283007 (E_RNA) where: Base-Base interactions energy: -508.702 where: short stacking energy: -219.587 Base-Backbone interact. energy: 0.243 local terms energy: -235.824181 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -820.557978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.557978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.757978 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -198.667 Base-Backbone interact. energy: -1.375 local terms energy: -254.107961 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -868.152990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.152990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.552990 (E_RNA) where: Base-Base interactions energy: -497.333 where: short stacking energy: -203.715 Base-Backbone interact. energy: -0.247 local terms energy: -222.973611 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: -147.600 (S_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: 30 Temperature: 1.200000 Total energy: -794.937769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.937769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.137769 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -182.360 Base-Backbone interact. energy: -1.259 local terms energy: -235.200917 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -752.054847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.054847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.254847 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -181.653 Base-Backbone interact. energy: 2.241 local terms energy: -217.512731 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: -127.800 (S_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: 30 Temperature: 1.300000 Total energy: -759.369110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.369110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.569110 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -185.708 Base-Backbone interact. energy: 1.136 local terms energy: -231.189636 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -100.800 (S_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: 30 Temperature: 1.350000 Total energy: -566.053148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453148 (E_RNA) where: Base-Base interactions energy: -290.583 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.903 local terms energy: -189.967030 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1086.900634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.900634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.700634 (E_RNA) where: Base-Base interactions energy: -657.796 where: short stacking energy: -274.544 Base-Backbone interact. energy: -2.588 local terms energy: -275.316591 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1028.870858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.270858 (E_RNA) where: Base-Base interactions energy: -599.376 where: short stacking energy: -243.968 Base-Backbone interact. energy: -1.210 local terms energy: -280.684708 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -983.504693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.504693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.904693 (E_RNA) where: Base-Base interactions energy: -573.632 where: short stacking energy: -240.855 Base-Backbone interact. energy: -0.915 local terms energy: -279.357486 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -888.597468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.597468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.197468 (E_RNA) where: Base-Base interactions energy: -502.149 where: short stacking energy: -207.620 Base-Backbone interact. energy: 0.072 local terms energy: -264.120907 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -777.151071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.151071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151071 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -179.737 Base-Backbone interact. energy: -1.431 local terms energy: -244.840079 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: -126.000 (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: 31 Temperature: 1.150000 Total energy: -877.184288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.184288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.784288 (E_RNA) where: Base-Base interactions energy: -503.744 where: short stacking energy: -203.404 Base-Backbone interact. energy: 2.803 local terms energy: -226.843201 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -798.260826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.260826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.460826 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -201.031 Base-Backbone interact. energy: -0.635 local terms energy: -232.900251 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -766.415799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.615799 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -171.213 Base-Backbone interact. energy: -2.196 local terms energy: -239.766407 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: -127.800 (S_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: 31 Temperature: 1.300000 Total energy: -770.912268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.912268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.512268 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.943 local terms energy: -228.215513 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -122.400 (S_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: 31 Temperature: 1.350000 Total energy: -576.233810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.033810 (E_RNA) where: Base-Base interactions energy: -309.786 where: short stacking energy: -126.693 Base-Backbone interact. energy: -2.013 local terms energy: -185.235221 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1065.711213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.711213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.111213 (E_RNA) where: Base-Base interactions energy: -637.237 where: short stacking energy: -254.411 Base-Backbone interact. energy: -0.573 local terms energy: -280.300883 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: -147.600 (S_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: 32 Temperature: 0.950000 Total energy: -1006.818477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.818477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.218477 (E_RNA) where: Base-Base interactions energy: -583.041 where: short stacking energy: -246.990 Base-Backbone interact. energy: 0.587 local terms energy: -276.764169 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -977.164875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.164875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.364875 (E_RNA) where: Base-Base interactions energy: -559.224 where: short stacking energy: -256.862 Base-Backbone interact. energy: -1.343 local terms energy: -288.797440 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -886.177310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.177310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.377310 (E_RNA) where: Base-Base interactions energy: -503.832 where: short stacking energy: -231.101 Base-Backbone interact. energy: -0.699 local terms energy: -262.846279 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -885.068601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.068601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268601 (E_RNA) where: Base-Base interactions energy: -476.580 where: short stacking energy: -214.226 Base-Backbone interact. energy: -0.226 local terms energy: -262.462124 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -754.181853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.181853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.181853 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -188.644 Base-Backbone interact. energy: 0.038 local terms energy: -211.301069 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -126.000 (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: 32 Temperature: 1.200000 Total energy: -748.579964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.579964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.979964 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -178.237 Base-Backbone interact. energy: -0.240 local terms energy: -217.166641 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: -129.600 (S_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: 32 Temperature: 1.250000 Total energy: -783.587140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.587140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.587140 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -203.568 Base-Backbone interact. energy: -0.884 local terms energy: -225.638266 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: -126.000 (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: 32 Temperature: 1.300000 Total energy: -774.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475828 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -191.104 Base-Backbone interact. energy: -0.243 local terms energy: -214.080519 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -124.200 (S_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: 32 Temperature: 1.350000 Total energy: -584.382763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382763 (E_RNA) where: Base-Base interactions energy: -288.245 where: short stacking energy: -125.298 Base-Backbone interact. energy: -2.121 local terms energy: -195.017600 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: -99.000 (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: 33 Temperature: 0.900000 Total energy: -1081.487885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.487885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.887885 (E_RNA) where: Base-Base interactions energy: -644.597 where: short stacking energy: -270.384 Base-Backbone interact. energy: -0.840 local terms energy: -288.450780 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: -147.600 (S_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: 33 Temperature: 0.950000 Total energy: -1030.373862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.373862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.973862 (E_RNA) where: Base-Base interactions energy: -587.917 where: short stacking energy: -255.026 Base-Backbone interact. energy: -1.603 local terms energy: -291.453410 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -997.188462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.188462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.188462 (E_RNA) where: Base-Base interactions energy: -578.256 where: short stacking energy: -251.035 Base-Backbone interact. energy: -0.464 local terms energy: -292.468403 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: -126.000 (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: 33 Temperature: 1.050000 Total energy: -922.748164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.748164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.948164 (E_RNA) where: Base-Base interactions energy: -512.816 where: short stacking energy: -233.151 Base-Backbone interact. energy: -1.222 local terms energy: -262.910778 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -856.249612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.849612 (E_RNA) where: Base-Base interactions energy: -471.684 where: short stacking energy: -213.279 Base-Backbone interact. energy: -0.240 local terms energy: -261.925360 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -810.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.354649 (E_RNA) where: Base-Base interactions energy: -449.513 where: short stacking energy: -222.571 Base-Backbone interact. energy: -0.227 local terms energy: -232.614834 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: -127.800 (S_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: -735.458286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.458286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658286 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.596 local terms energy: -206.759402 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -810.624700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.624700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.024700 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -191.788 Base-Backbone interact. energy: -1.011 local terms energy: -243.027136 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: -129.600 (S_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: 33 Temperature: 1.300000 Total energy: -746.671853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.671853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871853 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.925 local terms energy: -234.802498 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: -127.800 (S_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: 33 Temperature: 1.350000 Total energy: -597.226542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226542 (E_RNA) where: Base-Base interactions energy: -313.513 where: short stacking energy: -137.999 Base-Backbone interact. energy: 0.925 local terms energy: -185.638409 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: -99.000 (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: 34 Temperature: 0.900000 Total energy: -1049.747282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.747282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.547282 (E_RNA) where: Base-Base interactions energy: -596.887 where: short stacking energy: -263.375 Base-Backbone interact. energy: 0.528 local terms energy: -302.187989 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1054.717159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.717159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.317159 (E_RNA) where: Base-Base interactions energy: -623.897 where: short stacking energy: -255.691 Base-Backbone interact. energy: -2.859 local terms energy: -278.560952 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -983.850785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.250785 (E_RNA) where: Base-Base interactions energy: -573.168 where: short stacking energy: -249.137 Base-Backbone interact. energy: 0.555 local terms energy: -281.638519 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -913.524641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.524641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.124641 (E_RNA) where: Base-Base interactions energy: -510.284 where: short stacking energy: -218.056 Base-Backbone interact. energy: 0.510 local terms energy: -254.351006 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -858.150039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.150039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.150039 (E_RNA) where: Base-Base interactions energy: -492.774 where: short stacking energy: -199.928 Base-Backbone interact. energy: -2.521 local terms energy: -245.855241 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: -117.000 (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: 34 Temperature: 1.150000 Total energy: -812.807811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.807811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.007811 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -176.417 Base-Backbone interact. energy: -0.838 local terms energy: -252.084156 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -840.551547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.551547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.751547 (E_RNA) where: Base-Base interactions energy: -462.996 where: short stacking energy: -207.740 Base-Backbone interact. energy: -1.971 local terms energy: -247.784613 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -701.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121488 (E_RNA) where: Base-Base interactions energy: -375.914 where: short stacking energy: -158.856 Base-Backbone interact. energy: 0.092 local terms energy: -198.299228 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: -127.800 (S_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: 34 Temperature: 1.300000 Total energy: -731.217363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.217363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617363 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.995 local terms energy: -219.848480 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: -129.600 (S_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: 34 Temperature: 1.350000 Total energy: -686.630549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.630549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430549 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -151.248 Base-Backbone interact. energy: -1.625 local terms energy: -185.400119 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1064.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.794189 (E_RNA) where: Base-Base interactions energy: -614.301 where: short stacking energy: -255.972 Base-Backbone interact. energy: 1.990 local terms energy: -301.483473 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1043.774057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.774057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.374057 (E_RNA) where: Base-Base interactions energy: -605.754 where: short stacking energy: -258.600 Base-Backbone interact. energy: -1.716 local terms energy: -286.903586 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -987.300585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.300585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.500585 (E_RNA) where: Base-Base interactions energy: -578.827 where: short stacking energy: -260.494 Base-Backbone interact. energy: -0.063 local terms energy: -280.610268 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: -127.800 (S_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: 35 Temperature: 1.050000 Total energy: -935.000380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.000380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.800380 (E_RNA) where: Base-Base interactions energy: -535.868 where: short stacking energy: -236.512 Base-Backbone interact. energy: -0.552 local terms energy: -247.380186 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -859.135615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.135615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.535615 (E_RNA) where: Base-Base interactions energy: -475.093 where: short stacking energy: -221.942 Base-Backbone interact. energy: -0.651 local terms energy: -262.791499 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -872.482706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.482706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.882706 (E_RNA) where: Base-Base interactions energy: -486.226 where: short stacking energy: -240.668 Base-Backbone interact. energy: -2.859 local terms energy: -253.797840 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -79.092 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -815.950842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.950842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.750842 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.255 local terms energy: -227.951700 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -767.581296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.581296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.781296 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.402 local terms energy: -228.892681 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: -127.800 (S_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: -672.949318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.949318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149318 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.944 local terms energy: -181.462502 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: -127.800 (S_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: 35 Temperature: 1.350000 Total energy: -715.323145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.323145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323145 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -166.794 Base-Backbone interact. energy: 0.957 local terms energy: -218.763787 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -126.000 (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: 36 Temperature: 0.900000 Total energy: -1069.192951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.192951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.792951 (E_RNA) where: Base-Base interactions energy: -625.930 where: short stacking energy: -259.227 Base-Backbone interact. energy: -2.350 local terms energy: -291.513683 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: -149.400 (S_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: 36 Temperature: 0.950000 Total energy: -1040.512333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.512333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.312333 (E_RNA) where: Base-Base interactions energy: -599.801 where: short stacking energy: -255.038 Base-Backbone interact. energy: -1.496 local terms energy: -288.015375 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -996.214406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.214406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.614406 (E_RNA) where: Base-Base interactions energy: -579.421 where: short stacking energy: -260.038 Base-Backbone interact. energy: -1.393 local terms energy: -285.800435 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -945.844650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.844650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.244650 (E_RNA) where: Base-Base interactions energy: -514.040 where: short stacking energy: -235.658 Base-Backbone interact. energy: 0.978 local terms energy: -285.182612 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -859.328188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.328188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.928188 (E_RNA) where: Base-Base interactions energy: -481.394 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.574 local terms energy: -254.960933 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -885.283867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.283867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.683867 (E_RNA) where: Base-Base interactions energy: -517.337 where: short stacking energy: -220.451 Base-Backbone interact. energy: -1.568 local terms energy: -236.778577 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -824.069930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.069930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269930 (E_RNA) where: Base-Base interactions energy: -480.380 where: short stacking energy: -194.767 Base-Backbone interact. energy: 1.086 local terms energy: -216.975883 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -769.253816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.253816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.053816 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -161.089 Base-Backbone interact. energy: -1.549 local terms energy: -217.556915 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -739.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650565 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -180.182 Base-Backbone interact. energy: 0.205 local terms energy: -214.227811 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: -129.600 (S_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: -657.480941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.480941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.280941 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -150.256 Base-Backbone interact. energy: 0.150 local terms energy: -177.790927 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1060.581529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.581529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.981529 (E_RNA) where: Base-Base interactions energy: -614.926 where: short stacking energy: -248.644 Base-Backbone interact. energy: 0.029 local terms energy: -298.084555 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: -147.600 (S_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: 37 Temperature: 0.950000 Total energy: -1033.315757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.315757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.715757 (E_RNA) where: Base-Base interactions energy: -608.124 where: short stacking energy: -270.411 Base-Backbone interact. energy: 0.273 local terms energy: -277.864456 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -958.140569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.140569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.340569 (E_RNA) where: Base-Base interactions energy: -550.500 where: short stacking energy: -238.534 Base-Backbone interact. energy: -0.045 local terms energy: -279.795098 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -938.796718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.796718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.596718 (E_RNA) where: Base-Base interactions energy: -513.267 where: short stacking energy: -222.085 Base-Backbone interact. energy: -0.375 local terms energy: -273.954855 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -851.806283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.806283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.606283 (E_RNA) where: Base-Base interactions energy: -499.521 where: short stacking energy: -200.066 Base-Backbone interact. energy: -0.197 local terms energy: -236.888341 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -888.836723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.836723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.836723 (E_RNA) where: Base-Base interactions energy: -517.363 where: short stacking energy: -220.362 Base-Backbone interact. energy: -1.235 local terms energy: -244.238260 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: -126.000 (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: 37 Temperature: 1.200000 Total energy: -836.652903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.652903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.052903 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -206.241 Base-Backbone interact. energy: -0.501 local terms energy: -250.438022 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: -129.600 (S_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: 37 Temperature: 1.250000 Total energy: -735.889327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.889327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489327 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -162.392 Base-Backbone interact. energy: 0.025 local terms energy: -219.129533 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -122.400 (S_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: 37 Temperature: 1.300000 Total energy: -735.170590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.170590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370590 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -167.045 Base-Backbone interact. energy: -1.048 local terms energy: -216.438599 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: -127.800 (S_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: -661.242622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.242622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842622 (E_RNA) where: Base-Base interactions energy: -338.601 where: short stacking energy: -135.013 Base-Backbone interact. energy: -1.724 local terms energy: -198.517882 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1043.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.848665 (E_RNA) where: Base-Base interactions energy: -608.331 where: short stacking energy: -243.005 Base-Backbone interact. energy: -2.494 local terms energy: -283.023675 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: -149.400 (S_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: 38 Temperature: 0.950000 Total energy: -1027.357601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.357601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.157601 (E_RNA) where: Base-Base interactions energy: -593.755 where: short stacking energy: -256.409 Base-Backbone interact. energy: -1.292 local terms energy: -281.110020 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: -151.200 (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: 38 Temperature: 1.000000 Total energy: -972.258506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.258506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.658506 (E_RNA) where: Base-Base interactions energy: -549.123 where: short stacking energy: -221.241 Base-Backbone interact. energy: -0.160 local terms energy: -275.374954 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -954.890515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.890515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.290515 (E_RNA) where: Base-Base interactions energy: -558.803 where: short stacking energy: -242.506 Base-Backbone interact. energy: -2.506 local terms energy: -263.982404 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -915.963298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.963298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.763298 (E_RNA) where: Base-Base interactions energy: -547.372 where: short stacking energy: -241.673 Base-Backbone interact. energy: 1.306 local terms energy: -245.697967 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -874.189728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.189728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.589728 (E_RNA) where: Base-Base interactions energy: -514.486 where: short stacking energy: -225.169 Base-Backbone interact. energy: 0.873 local terms energy: -239.977266 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -825.954314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.954314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.754314 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -207.348 Base-Backbone interact. energy: 4.627 local terms energy: -230.960458 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -769.512893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.512893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712893 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -188.965 Base-Backbone interact. energy: -0.544 local terms energy: -211.315978 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: -127.800 (S_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: 38 Temperature: 1.300000 Total energy: -720.916377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.916377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916377 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.578 local terms energy: -195.517802 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -126.000 (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: 38 Temperature: 1.350000 Total energy: -640.686802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.686802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486802 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -119.809 Base-Backbone interact. energy: -1.407 local terms energy: -168.538309 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1052.473545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.473545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.273545 (E_RNA) where: Base-Base interactions energy: -620.845 where: short stacking energy: -243.990 Base-Backbone interact. energy: -2.806 local terms energy: -277.622412 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1032.569239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.569239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.369239 (E_RNA) where: Base-Base interactions energy: -598.502 where: short stacking energy: -258.064 Base-Backbone interact. energy: -0.782 local terms energy: -282.085100 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: -151.200 (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: 39 Temperature: 1.000000 Total energy: -985.132990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.132990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.732990 (E_RNA) where: Base-Base interactions energy: -545.482 where: short stacking energy: -230.076 Base-Backbone interact. energy: -0.238 local terms energy: -290.012568 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -939.579046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.579046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.979046 (E_RNA) where: Base-Base interactions energy: -556.416 where: short stacking energy: -244.514 Base-Backbone interact. energy: -0.957 local terms energy: -261.606448 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -120.600 (S_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: 39 Temperature: 1.100000 Total energy: -930.593145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.593145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.793145 (E_RNA) where: Base-Base interactions energy: -540.457 where: short stacking energy: -239.438 Base-Backbone interact. energy: -0.716 local terms energy: -261.619551 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -799.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.971826 (E_RNA) where: Base-Base interactions energy: -456.017 where: short stacking energy: -193.320 Base-Backbone interact. energy: -0.690 local terms energy: -222.264687 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -827.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.279088 (E_RNA) where: Base-Base interactions energy: -462.657 where: short stacking energy: -204.623 Base-Backbone interact. energy: 0.096 local terms energy: -238.718103 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -126.000 (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: 39 Temperature: 1.250000 Total energy: -755.614820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.614820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.014820 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -174.183 Base-Backbone interact. energy: 0.083 local terms energy: -232.772583 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: -129.600 (S_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: 39 Temperature: 1.300000 Total energy: -724.641343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.641343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841343 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.489 local terms energy: -202.109481 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -127.800 (S_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: 39 Temperature: 1.350000 Total energy: -630.579106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.579106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.779106 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -140.699 Base-Backbone interact. energy: 1.914 local terms energy: -169.737477 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1056.437089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.437089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.237089 (E_RNA) where: Base-Base interactions energy: -618.238 where: short stacking energy: -255.440 Base-Backbone interact. energy: 4.014 local terms energy: -291.013318 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -66.642 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1031.274192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.274192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.874192 (E_RNA) where: Base-Base interactions energy: -588.383 where: short stacking energy: -264.806 Base-Backbone interact. energy: 1.162 local terms energy: -294.652978 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -970.994050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.994050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.794050 (E_RNA) where: Base-Base interactions energy: -545.342 where: short stacking energy: -240.854 Base-Backbone interact. energy: -2.363 local terms energy: -272.089033 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -929.392772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.392772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.992772 (E_RNA) where: Base-Base interactions energy: -559.395 where: short stacking energy: -231.062 Base-Backbone interact. energy: -0.094 local terms energy: -247.503385 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -921.893066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.893066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.093066 (E_RNA) where: Base-Base interactions energy: -530.451 where: short stacking energy: -221.386 Base-Backbone interact. energy: -1.331 local terms energy: -262.311263 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -784.083324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.083324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.283324 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.383 local terms energy: -239.220097 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: -118.800 (S_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: 40 Temperature: 1.200000 Total energy: -788.947791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.947791 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -176.910 Base-Backbone interact. energy: 0.923 local terms energy: -236.852888 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: -126.000 (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: 40 Temperature: 1.250000 Total energy: -834.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.824979 (E_RNA) where: Base-Base interactions energy: -472.259 where: short stacking energy: -201.095 Base-Backbone interact. energy: -0.606 local terms energy: -233.959667 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: -127.800 (S_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: 40 Temperature: 1.300000 Total energy: -674.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128032 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.446 local terms energy: -197.560740 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: -122.400 (S_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: 40 Temperature: 1.350000 Total energy: -701.635236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.635236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435236 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.783 local terms energy: -197.487307 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1056.150137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.150137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.750137 (E_RNA) where: Base-Base interactions energy: -625.453 where: short stacking energy: -247.006 Base-Backbone interact. energy: -0.859 local terms energy: -280.437610 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -149.400 (S_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: 41 Temperature: 0.950000 Total energy: -1017.636933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.636933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.236933 (E_RNA) where: Base-Base interactions energy: -611.015 where: short stacking energy: -240.242 Base-Backbone interact. energy: -1.163 local terms energy: -256.059449 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -983.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.757673 (E_RNA) where: Base-Base interactions energy: -555.108 where: short stacking energy: -242.193 Base-Backbone interact. energy: 1.330 local terms energy: -279.978867 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -933.750152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.750152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.950152 (E_RNA) where: Base-Base interactions energy: -533.137 where: short stacking energy: -237.345 Base-Backbone interact. energy: -0.365 local terms energy: -272.448156 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -897.825454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.825454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.825454 (E_RNA) where: Base-Base interactions energy: -517.224 where: short stacking energy: -206.021 Base-Backbone interact. energy: 0.440 local terms energy: -255.041442 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: -126.000 (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: 41 Temperature: 1.150000 Total energy: -784.173178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.173178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.173178 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -188.868 Base-Backbone interact. energy: 0.004 local terms energy: -259.260653 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: -126.000 (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: 41 Temperature: 1.200000 Total energy: -812.983419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.983419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.783419 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -194.201 Base-Backbone interact. energy: 2.055 local terms energy: -227.564830 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -782.892331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.892331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.692331 (E_RNA) where: Base-Base interactions energy: -446.059 where: short stacking energy: -173.177 Base-Backbone interact. energy: 0.999 local terms energy: -213.631701 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -659.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.074683 (E_RNA) where: Base-Base interactions energy: -364.275 where: short stacking energy: -140.138 Base-Backbone interact. energy: 2.302 local terms energy: -177.101570 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: -120.600 (S_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: 41 Temperature: 1.350000 Total energy: -724.864138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.864138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464138 (E_RNA) where: Base-Base interactions energy: -391.926 where: short stacking energy: -175.173 Base-Backbone interact. energy: -1.203 local terms energy: -209.335620 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1066.670590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.670590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.870590 (E_RNA) where: Base-Base interactions energy: -646.243 where: short stacking energy: -256.954 Base-Backbone interact. energy: -1.755 local terms energy: -272.872351 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: -145.800 (S_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: 42 Temperature: 0.950000 Total energy: -1016.741266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.741266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.341266 (E_RNA) where: Base-Base interactions energy: -592.395 where: short stacking energy: -252.868 Base-Backbone interact. energy: 0.521 local terms energy: -275.466919 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -985.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.860307 (E_RNA) where: Base-Base interactions energy: -566.408 where: short stacking energy: -244.307 Base-Backbone interact. energy: 1.015 local terms energy: -272.467141 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -926.033543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.033543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.433543 (E_RNA) where: Base-Base interactions energy: -537.851 where: short stacking energy: -228.275 Base-Backbone interact. energy: -0.513 local terms energy: -258.069718 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -856.180353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.180353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.780353 (E_RNA) where: Base-Base interactions energy: -487.133 where: short stacking energy: -219.981 Base-Backbone interact. energy: -1.053 local terms energy: -245.594885 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -798.592258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.592258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.592258 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -197.027 Base-Backbone interact. energy: -0.488 local terms energy: -261.009844 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: -126.000 (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: 42 Temperature: 1.200000 Total energy: -850.099100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.099100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.099100 (E_RNA) where: Base-Base interactions energy: -469.420 where: short stacking energy: -195.849 Base-Backbone interact. energy: 4.061 local terms energy: -240.740050 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: -144.000 (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: 42 Temperature: 1.250000 Total energy: -743.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.758458 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.642 local terms energy: -194.063573 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: -120.600 (S_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: 42 Temperature: 1.300000 Total energy: -713.764636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.764636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364636 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -171.882 Base-Backbone interact. energy: 0.829 local terms energy: -202.590950 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: -122.400 (S_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: -698.363007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.363007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963007 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -172.161 Base-Backbone interact. energy: -1.302 local terms energy: -182.359008 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1062.347823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.347823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.747823 (E_RNA) where: Base-Base interactions energy: -609.238 where: short stacking energy: -253.942 Base-Backbone interact. energy: -3.798 local terms energy: -301.711895 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -61.063 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: -147.600 (S_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: 43 Temperature: 0.950000 Total energy: -1006.544366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.544366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.344366 (E_RNA) where: Base-Base interactions energy: -568.025 where: short stacking energy: -242.914 Base-Backbone interact. energy: -1.032 local terms energy: -286.287159 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -985.111383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.111383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.911383 (E_RNA) where: Base-Base interactions energy: -570.698 where: short stacking energy: -229.735 Base-Backbone interact. energy: 0.109 local terms energy: -263.321859 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -881.576130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.576130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.776130 (E_RNA) where: Base-Base interactions energy: -496.850 where: short stacking energy: -219.090 Base-Backbone interact. energy: -0.178 local terms energy: -256.748025 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: -127.800 (S_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: 43 Temperature: 1.100000 Total energy: -922.166375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.166375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.566375 (E_RNA) where: Base-Base interactions energy: -516.605 where: short stacking energy: -230.792 Base-Backbone interact. energy: -0.763 local terms energy: -275.198308 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -889.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.454877 (E_RNA) where: Base-Base interactions energy: -494.972 where: short stacking energy: -204.420 Base-Backbone interact. energy: -1.048 local terms energy: -242.435142 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -777.620189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.620189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.820189 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -193.067 Base-Backbone interact. energy: 0.045 local terms energy: -242.871248 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -734.233494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.833494 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -161.432 Base-Backbone interact. energy: 0.287 local terms energy: -217.247904 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -122.400 (S_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: 43 Temperature: 1.300000 Total energy: -757.709360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.709360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.709360 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -187.140 Base-Backbone interact. energy: -0.578 local terms energy: -227.464742 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: -126.000 (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: 43 Temperature: 1.350000 Total energy: -672.251042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.251042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851042 (E_RNA) where: Base-Base interactions energy: -347.493 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.523 local terms energy: -201.834965 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1063.983801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.983801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.783801 (E_RNA) where: Base-Base interactions energy: -612.465 where: short stacking energy: -247.489 Base-Backbone interact. energy: -0.348 local terms energy: -299.970714 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -59.876 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1006.528716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.528716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.728716 (E_RNA) where: Base-Base interactions energy: -583.424 where: short stacking energy: -259.217 Base-Backbone interact. energy: -1.031 local terms energy: -276.273908 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: -145.800 (S_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: 44 Temperature: 1.000000 Total energy: -961.157574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.157574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.957574 (E_RNA) where: Base-Base interactions energy: -531.972 where: short stacking energy: -232.793 Base-Backbone interact. energy: -0.731 local terms energy: -277.255044 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -914.566698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.566698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.966698 (E_RNA) where: Base-Base interactions energy: -522.681 where: short stacking energy: -236.138 Base-Backbone interact. energy: 0.959 local terms energy: -254.244658 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -889.175725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.175725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.975725 (E_RNA) where: Base-Base interactions energy: -479.193 where: short stacking energy: -202.617 Base-Backbone interact. energy: -2.531 local terms energy: -256.251385 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -869.459201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.459201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.859201 (E_RNA) where: Base-Base interactions energy: -489.268 where: short stacking energy: -226.597 Base-Backbone interact. energy: 0.044 local terms energy: -250.635983 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -764.499416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.499416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.899416 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -181.278 Base-Backbone interact. energy: 0.006 local terms energy: -230.429455 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: -129.600 (S_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: 44 Temperature: 1.250000 Total energy: -755.487801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.487801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.687801 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -190.602 Base-Backbone interact. energy: -0.557 local terms energy: -224.830790 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: -127.800 (S_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: 44 Temperature: 1.300000 Total energy: -722.329610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.329610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529610 (E_RNA) where: Base-Base interactions energy: -389.730 where: short stacking energy: -157.268 Base-Backbone interact. energy: -1.798 local terms energy: -203.002209 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: -127.800 (S_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: -674.194339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.194339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594339 (E_RNA) where: Base-Base interactions energy: -349.562 where: short stacking energy: -143.096 Base-Backbone interact. energy: -1.024 local terms energy: -194.008597 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1077.161479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.161479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.561479 (E_RNA) where: Base-Base interactions energy: -638.730 where: short stacking energy: -253.028 Base-Backbone interact. energy: -1.904 local terms energy: -288.927864 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: -147.600 (S_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: 45 Temperature: 0.950000 Total energy: -1008.962077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.962077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.562077 (E_RNA) where: Base-Base interactions energy: -564.854 where: short stacking energy: -252.283 Base-Backbone interact. energy: -1.397 local terms energy: -293.311555 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -999.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.284506 (E_RNA) where: Base-Base interactions energy: -559.609 where: short stacking energy: -256.533 Base-Backbone interact. energy: -0.424 local terms energy: -288.252037 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -898.993499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.993499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.593499 (E_RNA) where: Base-Base interactions energy: -521.055 where: short stacking energy: -238.294 Base-Backbone interact. energy: -0.331 local terms energy: -246.207975 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -927.877862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.877862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.277862 (E_RNA) where: Base-Base interactions energy: -516.494 where: short stacking energy: -236.189 Base-Backbone interact. energy: -1.578 local terms energy: -262.205829 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -897.994189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.994189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.994189 (E_RNA) where: Base-Base interactions energy: -521.420 where: short stacking energy: -243.431 Base-Backbone interact. energy: 0.363 local terms energy: -250.937239 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -768.189574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.189574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.389574 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.320 local terms energy: -209.694222 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -726.523453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.523453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.523453 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.432 local terms energy: -213.379484 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: -126.000 (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: 45 Temperature: 1.300000 Total energy: -743.722249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.722249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.322249 (E_RNA) where: Base-Base interactions energy: -383.228 where: short stacking energy: -163.662 Base-Backbone interact. energy: 1.119 local terms energy: -239.212624 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: -122.400 (S_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: -665.158175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.158175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958175 (E_RNA) where: Base-Base interactions energy: -337.647 where: short stacking energy: -142.426 Base-Backbone interact. energy: -1.962 local terms energy: -201.348475 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1087.111372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.911372 (E_RNA) where: Base-Base interactions energy: -644.265 where: short stacking energy: -277.902 Base-Backbone interact. energy: -2.247 local terms energy: -289.399020 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1013.781673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.781673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.381673 (E_RNA) where: Base-Base interactions energy: -587.518 where: short stacking energy: -260.149 Base-Backbone interact. energy: -2.055 local terms energy: -274.808897 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1010.523133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.523133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.923133 (E_RNA) where: Base-Base interactions energy: -588.804 where: short stacking energy: -258.150 Base-Backbone interact. energy: -1.045 local terms energy: -273.073547 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -930.674306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.674306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.474306 (E_RNA) where: Base-Base interactions energy: -524.390 where: short stacking energy: -224.347 Base-Backbone interact. energy: -2.307 local terms energy: -261.776930 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -70.173 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -909.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.404973 (E_RNA) where: Base-Base interactions energy: -519.633 where: short stacking energy: -225.930 Base-Backbone interact. energy: 0.485 local terms energy: -242.256451 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -882.936100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.936100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.736100 (E_RNA) where: Base-Base interactions energy: -528.439 where: short stacking energy: -233.718 Base-Backbone interact. energy: -1.153 local terms energy: -229.144797 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -823.868472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.868472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.868472 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -197.197 Base-Backbone interact. energy: -1.119 local terms energy: -245.097956 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: -126.000 (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: 46 Temperature: 1.250000 Total energy: -778.520901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.520901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.320901 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -191.124 Base-Backbone interact. energy: 1.363 local terms energy: -228.688801 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -752.977005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.977005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.577005 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -184.654 Base-Backbone interact. energy: -0.722 local terms energy: -232.695869 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: -122.400 (S_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: 46 Temperature: 1.350000 Total energy: -661.159438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.159438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559438 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -137.295 Base-Backbone interact. energy: 0.228 local terms energy: -185.129259 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1078.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.372004 (E_RNA) where: Base-Base interactions energy: -631.761 where: short stacking energy: -265.881 Base-Backbone interact. energy: -2.939 local terms energy: -292.672506 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1018.002032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.002032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.802032 (E_RNA) where: Base-Base interactions energy: -572.600 where: short stacking energy: -247.518 Base-Backbone interact. energy: -1.492 local terms energy: -292.710125 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1019.609201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.609201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.809201 (E_RNA) where: Base-Base interactions energy: -572.682 where: short stacking energy: -255.688 Base-Backbone interact. energy: -0.436 local terms energy: -300.691640 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -941.194786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.194786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.994786 (E_RNA) where: Base-Base interactions energy: -527.229 where: short stacking energy: -244.136 Base-Backbone interact. energy: -0.512 local terms energy: -271.253614 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -924.384894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.384894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.984894 (E_RNA) where: Base-Base interactions energy: -511.679 where: short stacking energy: -222.129 Base-Backbone interact. energy: -0.534 local terms energy: -262.771595 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -892.089385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.089385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289385 (E_RNA) where: Base-Base interactions energy: -493.003 where: short stacking energy: -226.097 Base-Backbone interact. energy: -0.831 local terms energy: -270.454744 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -820.074557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.074557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.474557 (E_RNA) where: Base-Base interactions energy: -463.477 where: short stacking energy: -207.401 Base-Backbone interact. energy: -0.697 local terms energy: -235.300548 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -120.600 (S_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: 47 Temperature: 1.250000 Total energy: -759.892283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.892283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.292283 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -182.182 Base-Backbone interact. energy: -1.281 local terms energy: -217.758440 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -129.600 (S_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: 47 Temperature: 1.300000 Total energy: -726.406692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.406692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206692 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.478 local terms energy: -230.879435 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: -124.200 (S_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: 47 Temperature: 1.350000 Total energy: -681.759851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.759851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959851 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -140.033 Base-Backbone interact. energy: 2.092 local terms energy: -175.335912 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1078.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.809851 (E_RNA) where: Base-Base interactions energy: -626.950 where: short stacking energy: -264.206 Base-Backbone interact. energy: -1.444 local terms energy: -298.415956 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -67.009 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1009.512362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.112362 (E_RNA) where: Base-Base interactions energy: -564.757 where: short stacking energy: -225.893 Base-Backbone interact. energy: -1.230 local terms energy: -294.124852 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1007.411874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.411874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.011874 (E_RNA) where: Base-Base interactions energy: -587.399 where: short stacking energy: -249.299 Base-Backbone interact. energy: -2.528 local terms energy: -268.084955 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -965.046297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.046297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.446297 (E_RNA) where: Base-Base interactions energy: -550.691 where: short stacking energy: -233.146 Base-Backbone interact. energy: -0.420 local terms energy: -275.334872 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -74.379 Dist. restrs. and SS energy: -138.600 (S_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: -903.204231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.204231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.404231 (E_RNA) where: Base-Base interactions energy: -502.070 where: short stacking energy: -216.261 Base-Backbone interact. energy: 2.185 local terms energy: -275.518982 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -875.572406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.572406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.572406 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -197.173 Base-Backbone interact. energy: -0.699 local terms energy: -249.891082 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -805.057858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.057858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.657858 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -187.960 Base-Backbone interact. energy: -0.105 local terms energy: -240.457040 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -746.048817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.048817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.248817 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -189.312 Base-Backbone interact. energy: -0.317 local terms energy: -215.027232 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: -127.800 (S_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: 48 Temperature: 1.300000 Total energy: -731.764589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.764589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.364589 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -186.912 Base-Backbone interact. energy: -1.711 local terms energy: -218.260210 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: -122.400 (S_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: 48 Temperature: 1.350000 Total energy: -645.578361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.578361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378361 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -127.452 Base-Backbone interact. energy: -1.307 local terms energy: -167.895397 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1067.045439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.045439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.645439 (E_RNA) where: Base-Base interactions energy: -639.985 where: short stacking energy: -261.654 Base-Backbone interact. energy: 0.291 local terms energy: -277.951633 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -149.400 (S_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: 49 Temperature: 0.950000 Total energy: -1014.960152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.960152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.360152 (E_RNA) where: Base-Base interactions energy: -584.335 where: short stacking energy: -244.828 Base-Backbone interact. energy: -0.857 local terms energy: -282.167925 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: -147.600 (S_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: 49 Temperature: 1.000000 Total energy: -1004.357469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.357469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.357469 (E_RNA) where: Base-Base interactions energy: -580.751 where: short stacking energy: -255.933 Base-Backbone interact. energy: -1.508 local terms energy: -278.098519 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: -144.000 (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: 49 Temperature: 1.050000 Total energy: -983.884960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.884960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.084960 (E_RNA) where: Base-Base interactions energy: -553.405 where: short stacking energy: -227.457 Base-Backbone interact. energy: 0.722 local terms energy: -294.401287 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: -136.800 (S_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: 49 Temperature: 1.100000 Total energy: -894.903383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.903383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.903383 (E_RNA) where: Base-Base interactions energy: -498.555 where: short stacking energy: -223.449 Base-Backbone interact. energy: -1.751 local terms energy: -268.597294 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: -126.000 (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: 49 Temperature: 1.150000 Total energy: -926.595802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.595802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.795802 (E_RNA) where: Base-Base interactions energy: -509.319 where: short stacking energy: -215.078 Base-Backbone interact. energy: -1.671 local terms energy: -269.805530 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: -145.800 (S_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: 49 Temperature: 1.200000 Total energy: -795.611534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.611534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.811534 (E_RNA) where: Base-Base interactions energy: -454.964 where: short stacking energy: -195.872 Base-Backbone interact. energy: 0.505 local terms energy: -213.352827 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -810.693267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.693267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.093267 (E_RNA) where: Base-Base interactions energy: -449.223 where: short stacking energy: -196.604 Base-Backbone interact. energy: -1.429 local terms energy: -212.441123 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: -147.600 (S_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: 49 Temperature: 1.300000 Total energy: -743.133797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.133797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133797 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.117 local terms energy: -219.487095 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: -126.000 (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: 49 Temperature: 1.350000 Total energy: -666.418643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.418643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418643 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -147.225 Base-Backbone interact. energy: -1.116 local terms energy: -194.437205 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: -117.000 (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: 50 Temperature: 0.900000 Total energy: -1075.597381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.597381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.397381 (E_RNA) where: Base-Base interactions energy: -642.216 where: short stacking energy: -268.277 Base-Backbone interact. energy: -0.933 local terms energy: -281.248009 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -72.068 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1045.713202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.713202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.513202 (E_RNA) where: Base-Base interactions energy: -601.779 where: short stacking energy: -261.291 Base-Backbone interact. energy: -0.540 local terms energy: -292.193300 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: -151.200 (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: 50 Temperature: 1.000000 Total energy: -1024.945092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.945092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.745092 (E_RNA) where: Base-Base interactions energy: -595.060 where: short stacking energy: -255.762 Base-Backbone interact. energy: -0.924 local terms energy: -277.761594 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -964.830273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.830273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.230273 (E_RNA) where: Base-Base interactions energy: -548.272 where: short stacking energy: -241.079 Base-Backbone interact. energy: 1.177 local terms energy: -279.135359 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -917.994580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.994580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.194580 (E_RNA) where: Base-Base interactions energy: -508.486 where: short stacking energy: -221.832 Base-Backbone interact. energy: -0.700 local terms energy: -263.007986 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -888.372260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.372260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.772260 (E_RNA) where: Base-Base interactions energy: -507.366 where: short stacking energy: -210.031 Base-Backbone interact. energy: -0.365 local terms energy: -260.041527 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: -120.600 (S_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: 50 Temperature: 1.200000 Total energy: -820.470829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.470829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.670829 (E_RNA) where: Base-Base interactions energy: -459.793 where: short stacking energy: -194.150 Base-Backbone interact. energy: -0.594 local terms energy: -232.284135 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -816.151028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.151028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.951028 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -178.171 Base-Backbone interact. energy: 3.214 local terms energy: -231.345150 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -733.314325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.314325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514325 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.457 local terms energy: -221.406339 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: -127.800 (S_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: 50 Temperature: 1.350000 Total energy: -657.385070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.385070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185070 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.064 local terms energy: -210.197572 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1061.656183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.656183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.456183 (E_RNA) where: Base-Base interactions energy: -626.046 where: short stacking energy: -254.765 Base-Backbone interact. energy: -1.611 local terms energy: -291.799070 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1025.385126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.385126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.185126 (E_RNA) where: Base-Base interactions energy: -585.409 where: short stacking energy: -260.528 Base-Backbone interact. energy: -2.343 local terms energy: -286.433200 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: -151.200 (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: 51 Temperature: 1.000000 Total energy: -1004.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.420143 (E_RNA) where: Base-Base interactions energy: -584.855 where: short stacking energy: -244.593 Base-Backbone interact. energy: -0.639 local terms energy: -270.926994 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -932.737964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.737964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.937964 (E_RNA) where: Base-Base interactions energy: -528.515 where: short stacking energy: -248.077 Base-Backbone interact. energy: -0.481 local terms energy: -266.941525 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -940.714998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.714998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.314998 (E_RNA) where: Base-Base interactions energy: -543.841 where: short stacking energy: -229.376 Base-Backbone interact. energy: -0.827 local terms energy: -246.647598 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -921.847013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.847013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.247013 (E_RNA) where: Base-Base interactions energy: -518.564 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.505 local terms energy: -273.178463 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -848.710543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.710543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.910543 (E_RNA) where: Base-Base interactions energy: -465.439 where: short stacking energy: -216.503 Base-Backbone interact. energy: -0.138 local terms energy: -255.332881 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -830.753711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.753711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.353711 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -183.864 Base-Backbone interact. energy: -1.131 local terms energy: -225.895364 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: -149.400 (S_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: 51 Temperature: 1.300000 Total energy: -763.113043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.113043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.313043 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.720 local terms energy: -235.028350 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: -127.800 (S_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: 51 Temperature: 1.350000 Total energy: -665.533866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.533866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333866 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.179 local terms energy: -184.443868 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1047.192149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.192149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.792149 (E_RNA) where: Base-Base interactions energy: -612.417 where: short stacking energy: -242.928 Base-Backbone interact. energy: -0.982 local terms energy: -284.393120 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: -149.400 (S_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: 52 Temperature: 0.950000 Total energy: -1016.470811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.470811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.270811 (E_RNA) where: Base-Base interactions energy: -577.712 where: short stacking energy: -252.088 Base-Backbone interact. energy: -1.061 local terms energy: -286.497175 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: -151.200 (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: 52 Temperature: 1.000000 Total energy: -1022.675289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.675289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.075289 (E_RNA) where: Base-Base interactions energy: -587.076 where: short stacking energy: -260.775 Base-Backbone interact. energy: -0.922 local terms energy: -287.076885 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -942.620047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.620047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.220047 (E_RNA) where: Base-Base interactions energy: -539.187 where: short stacking energy: -237.359 Base-Backbone interact. energy: -0.643 local terms energy: -271.390008 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -945.176486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.176486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.576486 (E_RNA) where: Base-Base interactions energy: -539.430 where: short stacking energy: -225.687 Base-Backbone interact. energy: -1.857 local terms energy: -256.289870 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -915.914496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.914496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.114496 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -231.992 Base-Backbone interact. energy: -1.826 local terms energy: -262.808610 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: -127.800 (S_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: 52 Temperature: 1.200000 Total energy: -815.055930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.055930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.055930 (E_RNA) where: Base-Base interactions energy: -461.179 where: short stacking energy: -186.529 Base-Backbone interact. energy: -0.992 local terms energy: -226.884620 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -126.000 (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: 52 Temperature: 1.250000 Total energy: -830.382093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.382093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.782093 (E_RNA) where: Base-Base interactions energy: -456.817 where: short stacking energy: -196.041 Base-Backbone interact. energy: -0.344 local terms energy: -225.621359 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: -147.600 (S_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: 52 Temperature: 1.300000 Total energy: -726.156140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.156140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.756140 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -177.727 Base-Backbone interact. energy: -1.581 local terms energy: -209.120117 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: -122.400 (S_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: 52 Temperature: 1.350000 Total energy: -672.066770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266770 (E_RNA) where: Base-Base interactions energy: -369.252 where: short stacking energy: -151.547 Base-Backbone interact. energy: 2.060 local terms energy: -177.074720 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1067.973435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.973435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.773435 (E_RNA) where: Base-Base interactions energy: -633.046 where: short stacking energy: -254.663 Base-Backbone interact. energy: -2.584 local terms energy: -281.143694 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -72.054 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1029.889133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.889133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.489133 (E_RNA) where: Base-Base interactions energy: -597.424 where: short stacking energy: -258.385 Base-Backbone interact. energy: -1.070 local terms energy: -281.994831 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1022.022801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.022801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.422801 (E_RNA) where: Base-Base interactions energy: -587.383 where: short stacking energy: -241.689 Base-Backbone interact. energy: -2.452 local terms energy: -284.587665 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -958.386347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.386347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.986347 (E_RNA) where: Base-Base interactions energy: -548.395 where: short stacking energy: -216.184 Base-Backbone interact. energy: -1.326 local terms energy: -259.265077 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -915.622918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.622918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.622918 (E_RNA) where: Base-Base interactions energy: -524.571 where: short stacking energy: -204.891 Base-Backbone interact. energy: -0.818 local terms energy: -246.234214 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: -144.000 (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: 53 Temperature: 1.150000 Total energy: -903.570320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.570320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.570320 (E_RNA) where: Base-Base interactions energy: -502.960 where: short stacking energy: -214.550 Base-Backbone interact. energy: -1.685 local terms energy: -272.925755 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -823.635356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.635356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.835356 (E_RNA) where: Base-Base interactions energy: -467.010 where: short stacking energy: -199.328 Base-Backbone interact. energy: -1.697 local terms energy: -227.128777 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -820.260487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.260487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.660487 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -183.475 Base-Backbone interact. energy: 2.784 local terms energy: -237.803387 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: -147.600 (S_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: 53 Temperature: 1.300000 Total energy: -726.528682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.528682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.528682 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -175.045 Base-Backbone interact. energy: 2.797 local terms energy: -228.792655 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -126.000 (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: 53 Temperature: 1.350000 Total energy: -685.386742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.386742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386742 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -146.203 Base-Backbone interact. energy: 1.987 local terms energy: -200.283757 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: -126.000 (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: 54 Temperature: 0.900000 Total energy: -1066.815021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.815021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.615021 (E_RNA) where: Base-Base interactions energy: -617.197 where: short stacking energy: -269.401 Base-Backbone interact. energy: 0.080 local terms energy: -298.498156 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1023.590529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.590529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.790529 (E_RNA) where: Base-Base interactions energy: -584.692 where: short stacking energy: -244.435 Base-Backbone interact. energy: -1.336 local terms energy: -291.762214 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -145.800 (S_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: 54 Temperature: 1.000000 Total energy: -991.099750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.099750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.499750 (E_RNA) where: Base-Base interactions energy: -555.461 where: short stacking energy: -248.890 Base-Backbone interact. energy: -0.763 local terms energy: -287.276207 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -960.700223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.500223 (E_RNA) where: Base-Base interactions energy: -537.127 where: short stacking energy: -219.744 Base-Backbone interact. energy: -2.504 local terms energy: -269.868710 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -958.702386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.702386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.302386 (E_RNA) where: Base-Base interactions energy: -546.021 where: short stacking energy: -240.547 Base-Backbone interact. energy: -0.482 local terms energy: -271.799637 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -81.888 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -875.606836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.606836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.806836 (E_RNA) where: Base-Base interactions energy: -482.508 where: short stacking energy: -217.206 Base-Backbone interact. energy: -1.322 local terms energy: -263.977104 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -884.052918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.052918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.452918 (E_RNA) where: Base-Base interactions energy: -485.428 where: short stacking energy: -204.182 Base-Backbone interact. energy: -0.018 local terms energy: -251.007409 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -805.504279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.504279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.104279 (E_RNA) where: Base-Base interactions energy: -472.949 where: short stacking energy: -193.508 Base-Backbone interact. energy: -0.668 local terms energy: -209.487347 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: -122.400 (S_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: 54 Temperature: 1.300000 Total energy: -670.640843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.640843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640843 (E_RNA) where: Base-Base interactions energy: -341.527 where: short stacking energy: -138.439 Base-Backbone interact. energy: -1.050 local terms energy: -202.063169 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: -126.000 (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: 54 Temperature: 1.350000 Total energy: -781.451063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.451063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.451063 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.489 local terms energy: -213.881426 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: -135.000 (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: 55 Temperature: 0.900000 Total energy: -1059.467209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.467209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.067209 (E_RNA) where: Base-Base interactions energy: -632.045 where: short stacking energy: -265.694 Base-Backbone interact. energy: 3.399 local terms energy: -281.420681 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -69.396 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: -149.400 (S_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: 55 Temperature: 0.950000 Total energy: -1033.523555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.523555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.323555 (E_RNA) where: Base-Base interactions energy: -585.115 where: short stacking energy: -253.361 Base-Backbone interact. energy: -1.722 local terms energy: -295.486269 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1005.394993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.394993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.594993 (E_RNA) where: Base-Base interactions energy: -579.588 where: short stacking energy: -251.136 Base-Backbone interact. energy: -1.334 local terms energy: -278.672983 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -997.059364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.059364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.659364 (E_RNA) where: Base-Base interactions energy: -581.790 where: short stacking energy: -236.296 Base-Backbone interact. energy: -1.653 local terms energy: -264.215996 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -956.576672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.576672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.376672 (E_RNA) where: Base-Base interactions energy: -549.831 where: short stacking energy: -236.808 Base-Backbone interact. energy: -0.925 local terms energy: -263.620608 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -886.327496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.327496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.927496 (E_RNA) where: Base-Base interactions energy: -486.029 where: short stacking energy: -211.663 Base-Backbone interact. energy: -0.610 local terms energy: -250.288488 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -908.108509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.108509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.908509 (E_RNA) where: Base-Base interactions energy: -533.935 where: short stacking energy: -225.640 Base-Backbone interact. energy: -1.049 local terms energy: -248.924471 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -822.555146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.555146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.955146 (E_RNA) where: Base-Base interactions energy: -462.933 where: short stacking energy: -219.772 Base-Backbone interact. energy: 0.608 local terms energy: -230.630431 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: -129.600 (S_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: -675.530466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.530466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530466 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -152.575 Base-Backbone interact. energy: -1.718 local terms energy: -189.985381 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: -126.000 (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: 55 Temperature: 1.350000 Total energy: -751.496592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.496592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096592 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -167.818 Base-Backbone interact. energy: -1.313 local terms energy: -197.038536 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1069.907852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.907852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.507852 (E_RNA) where: Base-Base interactions energy: -629.264 where: short stacking energy: -280.710 Base-Backbone interact. energy: -1.926 local terms energy: -289.318416 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: -149.400 (S_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: 56 Temperature: 0.950000 Total energy: -1027.270676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.270676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.070676 (E_RNA) where: Base-Base interactions energy: -608.757 where: short stacking energy: -270.418 Base-Backbone interact. energy: 0.424 local terms energy: -267.738000 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -82.118 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1035.020207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.020207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.820207 (E_RNA) where: Base-Base interactions energy: -613.210 where: short stacking energy: -259.190 Base-Backbone interact. energy: -0.383 local terms energy: -270.226806 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -989.748021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.748021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.348021 (E_RNA) where: Base-Base interactions energy: -562.726 where: short stacking energy: -241.528 Base-Backbone interact. energy: -1.542 local terms energy: -276.079814 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -947.909409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.909409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.509409 (E_RNA) where: Base-Base interactions energy: -510.486 where: short stacking energy: -214.757 Base-Backbone interact. energy: -1.075 local terms energy: -286.948278 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -910.307728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.307728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.507728 (E_RNA) where: Base-Base interactions energy: -513.155 where: short stacking energy: -222.791 Base-Backbone interact. energy: -0.596 local terms energy: -250.756824 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: -145.800 (S_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: 56 Temperature: 1.200000 Total energy: -924.410265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.410265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.810265 (E_RNA) where: Base-Base interactions energy: -528.964 where: short stacking energy: -233.345 Base-Backbone interact. energy: -1.518 local terms energy: -264.328473 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -802.163150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.163150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.363150 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -174.630 Base-Backbone interact. energy: 0.167 local terms energy: -235.615805 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -127.800 (S_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: 56 Temperature: 1.300000 Total energy: -799.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.518351 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -176.927 Base-Backbone interact. energy: -1.253 local terms energy: -212.949931 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -151.200 (S_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: 56 Temperature: 1.350000 Total energy: -649.014370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.014370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414370 (E_RNA) where: Base-Base interactions energy: -348.583 where: short stacking energy: -152.794 Base-Backbone interact. energy: -1.997 local terms energy: -168.834264 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1066.398195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.398195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.198195 (E_RNA) where: Base-Base interactions energy: -621.546 where: short stacking energy: -278.329 Base-Backbone interact. energy: 2.588 local terms energy: -296.239626 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1052.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.277196 (E_RNA) where: Base-Base interactions energy: -606.921 where: short stacking energy: -240.324 Base-Backbone interact. energy: -2.176 local terms energy: -294.179901 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -65.217 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1015.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.625398 (E_RNA) where: Base-Base interactions energy: -578.500 where: short stacking energy: -258.830 Base-Backbone interact. energy: -1.033 local terms energy: -286.091955 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -983.212001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.212001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.612001 (E_RNA) where: Base-Base interactions energy: -563.503 where: short stacking energy: -245.960 Base-Backbone interact. energy: -0.934 local terms energy: -271.174585 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -967.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.260886 (E_RNA) where: Base-Base interactions energy: -559.193 where: short stacking energy: -228.513 Base-Backbone interact. energy: -1.038 local terms energy: -258.029540 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -944.459996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.459996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.659996 (E_RNA) where: Base-Base interactions energy: -568.567 where: short stacking energy: -243.551 Base-Backbone interact. energy: -1.266 local terms energy: -246.826563 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -882.622932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.622932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.222932 (E_RNA) where: Base-Base interactions energy: -506.242 where: short stacking energy: -194.979 Base-Backbone interact. energy: 0.623 local terms energy: -227.603697 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -821.960417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.960417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.160417 (E_RNA) where: Base-Base interactions energy: -451.890 where: short stacking energy: -177.184 Base-Backbone interact. energy: -1.316 local terms energy: -222.955246 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: -145.800 (S_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: 57 Temperature: 1.300000 Total energy: -783.822062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.822062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.822062 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -188.078 Base-Backbone interact. energy: -0.784 local terms energy: -216.471297 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: -126.000 (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: 57 Temperature: 1.350000 Total energy: -633.940417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.340417 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -138.875 Base-Backbone interact. energy: 0.170 local terms energy: -156.724426 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1057.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.982929 (E_RNA) where: Base-Base interactions energy: -609.858 where: short stacking energy: -265.275 Base-Backbone interact. energy: 0.972 local terms energy: -297.096168 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -64.237 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1035.330874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.330874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.130874 (E_RNA) where: Base-Base interactions energy: -605.171 where: short stacking energy: -247.196 Base-Backbone interact. energy: -2.554 local terms energy: -276.406526 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -151.200 (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: 58 Temperature: 1.000000 Total energy: -1006.801961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.801961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.201961 (E_RNA) where: Base-Base interactions energy: -581.920 where: short stacking energy: -247.878 Base-Backbone interact. energy: -0.816 local terms energy: -276.466083 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -995.550489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.550489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.350489 (E_RNA) where: Base-Base interactions energy: -567.182 where: short stacking energy: -246.256 Base-Backbone interact. energy: 0.646 local terms energy: -277.815217 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -68.869 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -959.791191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.791191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.191191 (E_RNA) where: Base-Base interactions energy: -581.234 where: short stacking energy: -250.900 Base-Backbone interact. energy: -1.649 local terms energy: -247.307942 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -928.621805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.621805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.021805 (E_RNA) where: Base-Base interactions energy: -526.805 where: short stacking energy: -220.354 Base-Backbone interact. energy: 3.257 local terms energy: -257.473666 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: -147.600 (S_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: 58 Temperature: 1.200000 Total energy: -892.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.872122 (E_RNA) where: Base-Base interactions energy: -489.932 where: short stacking energy: -211.694 Base-Backbone interact. energy: -1.829 local terms energy: -257.111545 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: -144.000 (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: 58 Temperature: 1.250000 Total energy: -829.102804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.102804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.702804 (E_RNA) where: Base-Base interactions energy: -455.600 where: short stacking energy: -185.333 Base-Backbone interact. energy: -1.174 local terms energy: -222.928779 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -149.400 (S_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: 58 Temperature: 1.300000 Total energy: -701.368346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.368346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568346 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -179.084 Base-Backbone interact. energy: 1.653 local terms energy: -196.403860 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -118.800 (S_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: -632.393647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.393647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993647 (E_RNA) where: Base-Base interactions energy: -318.780 where: short stacking energy: -125.692 Base-Backbone interact. energy: -2.464 local terms energy: -188.749265 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1052.874963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.874963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.674963 (E_RNA) where: Base-Base interactions energy: -621.190 where: short stacking energy: -249.601 Base-Backbone interact. energy: -0.219 local terms energy: -280.265577 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1031.432305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.432305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.032305 (E_RNA) where: Base-Base interactions energy: -597.671 where: short stacking energy: -249.302 Base-Backbone interact. energy: -1.132 local terms energy: -283.229329 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1006.748450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.748450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.548450 (E_RNA) where: Base-Base interactions energy: -577.121 where: short stacking energy: -248.576 Base-Backbone interact. energy: -1.078 local terms energy: -277.349750 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -957.588600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.588600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.188600 (E_RNA) where: Base-Base interactions energy: -546.286 where: short stacking energy: -232.979 Base-Backbone interact. energy: -0.790 local terms energy: -261.112923 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -984.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.370103 (E_RNA) where: Base-Base interactions energy: -581.725 where: short stacking energy: -239.850 Base-Backbone interact. energy: -0.835 local terms energy: -273.809564 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -917.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.521583 (E_RNA) where: Base-Base interactions energy: -518.148 where: short stacking energy: -217.833 Base-Backbone interact. energy: -1.535 local terms energy: -253.838747 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -910.268664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.268664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.068664 (E_RNA) where: Base-Base interactions energy: -508.149 where: short stacking energy: -206.317 Base-Backbone interact. energy: -1.321 local terms energy: -258.598639 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -854.945021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.945021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.945021 (E_RNA) where: Base-Base interactions energy: -485.004 where: short stacking energy: -203.242 Base-Backbone interact. energy: -0.927 local terms energy: -225.013944 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: -144.000 (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: 59 Temperature: 1.300000 Total energy: -698.978069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.978069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178069 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -161.701 Base-Backbone interact. energy: 0.538 local terms energy: -203.243483 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: -118.800 (S_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: -652.793465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.793465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.993465 (E_RNA) where: Base-Base interactions energy: -358.123 where: short stacking energy: -161.328 Base-Backbone interact. energy: 5.891 local terms energy: -172.761467 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1036.109037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.109037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.909037 (E_RNA) where: Base-Base interactions energy: -589.224 where: short stacking energy: -250.195 Base-Backbone interact. energy: -0.051 local terms energy: -295.634460 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1019.280887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.280887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.880887 (E_RNA) where: Base-Base interactions energy: -582.453 where: short stacking energy: -249.822 Base-Backbone interact. energy: -1.669 local terms energy: -285.758907 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -71.567 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -998.939417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.939417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.139417 (E_RNA) where: Base-Base interactions energy: -577.048 where: short stacking energy: -247.674 Base-Backbone interact. energy: -0.795 local terms energy: -275.296838 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: -145.800 (S_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: 60 Temperature: 1.050000 Total energy: -986.535471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.535471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.735471 (E_RNA) where: Base-Base interactions energy: -560.172 where: short stacking energy: -244.465 Base-Backbone interact. energy: -0.165 local terms energy: -280.399220 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: -145.800 (S_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: 60 Temperature: 1.100000 Total energy: -980.155832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.155832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.355832 (E_RNA) where: Base-Base interactions energy: -591.470 where: short stacking energy: -261.186 Base-Backbone interact. energy: -1.816 local terms energy: -259.069074 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -895.068960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.068960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.268960 (E_RNA) where: Base-Base interactions energy: -500.617 where: short stacking energy: -224.310 Base-Backbone interact. energy: 0.324 local terms energy: -248.975585 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -951.530120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.530120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.130120 (E_RNA) where: Base-Base interactions energy: -545.997 where: short stacking energy: -242.951 Base-Backbone interact. energy: 0.515 local terms energy: -256.647428 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -818.788672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.388672 (E_RNA) where: Base-Base interactions energy: -453.462 where: short stacking energy: -195.357 Base-Backbone interact. energy: 0.582 local terms energy: -216.508962 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: -149.400 (S_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: 60 Temperature: 1.300000 Total energy: -723.620738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.620738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420738 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -168.177 Base-Backbone interact. energy: 2.160 local terms energy: -223.243921 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: -124.200 (S_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: -591.573409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.373409 (E_RNA) where: Base-Base interactions energy: -318.251 where: short stacking energy: -125.472 Base-Backbone interact. energy: 2.263 local terms energy: -160.385843 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1061.279110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.279110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.479110 (E_RNA) where: Base-Base interactions energy: -607.972 where: short stacking energy: -262.956 Base-Backbone interact. energy: -3.192 local terms energy: -304.315150 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -77.770 Dist. restrs. and SS energy: -145.800 (S_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: 61 Temperature: 0.950000 Total energy: -1034.562836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.562836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.162836 (E_RNA) where: Base-Base interactions energy: -606.037 where: short stacking energy: -241.128 Base-Backbone interact. energy: 0.427 local terms energy: -279.552602 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1004.299634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.299634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.099634 (E_RNA) where: Base-Base interactions energy: -586.586 where: short stacking energy: -246.719 Base-Backbone interact. energy: 2.445 local terms energy: -268.959303 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -983.072929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.072929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.072929 (E_RNA) where: Base-Base interactions energy: -566.632 where: short stacking energy: -248.192 Base-Backbone interact. energy: -1.484 local terms energy: -288.956776 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: -126.000 (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: 61 Temperature: 1.100000 Total energy: -955.181193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.181193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.581193 (E_RNA) where: Base-Base interactions energy: -548.344 where: short stacking energy: -232.850 Base-Backbone interact. energy: 0.349 local terms energy: -259.586825 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -920.308493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.308493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.108493 (E_RNA) where: Base-Base interactions energy: -509.800 where: short stacking energy: -219.966 Base-Backbone interact. energy: 1.969 local terms energy: -261.277675 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -854.755068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.755068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155068 (E_RNA) where: Base-Base interactions energy: -467.985 where: short stacking energy: -196.245 Base-Backbone interact. energy: 0.765 local terms energy: -239.935685 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -824.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.072415 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -168.345 Base-Backbone interact. energy: 0.083 local terms energy: -249.446421 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: -147.600 (S_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: 61 Temperature: 1.300000 Total energy: -737.038820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.038820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238820 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -149.144 Base-Backbone interact. energy: 0.053 local terms energy: -222.718189 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: -127.800 (S_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: -628.000211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.000211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000211 (E_RNA) where: Base-Base interactions energy: -318.987 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.449 local terms energy: -200.564849 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: -108.000 (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: 62 Temperature: 0.900000 Total energy: -1048.730849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.730849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.730849 (E_RNA) where: Base-Base interactions energy: -614.113 where: short stacking energy: -273.914 Base-Backbone interact. energy: 0.722 local terms energy: -291.339483 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: -144.000 (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: 62 Temperature: 0.950000 Total energy: -1034.459070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.459070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.059070 (E_RNA) where: Base-Base interactions energy: -606.079 where: short stacking energy: -242.318 Base-Backbone interact. energy: 2.658 local terms energy: -281.638194 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -999.968209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.968209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.368209 (E_RNA) where: Base-Base interactions energy: -602.262 where: short stacking energy: -261.066 Base-Backbone interact. energy: -0.681 local terms energy: -267.425225 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -983.618882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.618882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.418882 (E_RNA) where: Base-Base interactions energy: -566.467 where: short stacking energy: -240.551 Base-Backbone interact. energy: -1.176 local terms energy: -264.776652 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -962.049444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.049444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.449444 (E_RNA) where: Base-Base interactions energy: -544.631 where: short stacking energy: -231.523 Base-Backbone interact. energy: -1.951 local terms energy: -267.867133 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -79.109 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -899.805349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.805349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.405349 (E_RNA) where: Base-Base interactions energy: -510.523 where: short stacking energy: -213.867 Base-Backbone interact. energy: -0.381 local terms energy: -239.501016 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -862.079513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.079513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.479513 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -193.043 Base-Backbone interact. energy: -2.092 local terms energy: -257.006561 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -831.885751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.885751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.085751 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -211.410 Base-Backbone interact. energy: -0.771 local terms energy: -215.678642 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: -145.800 (S_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: 62 Temperature: 1.300000 Total energy: -734.162136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.162136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362136 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -167.546 Base-Backbone interact. energy: -1.811 local terms energy: -223.908781 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: -127.800 (S_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: 62 Temperature: 1.350000 Total energy: -592.345469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.945469 (E_RNA) where: Base-Base interactions energy: -312.859 where: short stacking energy: -127.016 Base-Backbone interact. energy: 1.925 local terms energy: -177.011737 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1058.426584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.426584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.826584 (E_RNA) where: Base-Base interactions energy: -625.009 where: short stacking energy: -269.872 Base-Backbone interact. energy: -1.165 local terms energy: -284.652826 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1023.868943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.868943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.468943 (E_RNA) where: Base-Base interactions energy: -588.055 where: short stacking energy: -257.126 Base-Backbone interact. energy: -1.131 local terms energy: -285.282770 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -76.017 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1018.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.070772 (E_RNA) where: Base-Base interactions energy: -623.746 where: short stacking energy: -272.789 Base-Backbone interact. energy: -0.313 local terms energy: -265.011998 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -975.930756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.930756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.330756 (E_RNA) where: Base-Base interactions energy: -564.677 where: short stacking energy: -250.687 Base-Backbone interact. energy: -1.598 local terms energy: -262.055917 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -927.974252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.974252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.574252 (E_RNA) where: Base-Base interactions energy: -524.788 where: short stacking energy: -229.542 Base-Backbone interact. energy: 0.376 local terms energy: -254.162762 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -933.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.641649 (E_RNA) where: Base-Base interactions energy: -516.992 where: short stacking energy: -230.948 Base-Backbone interact. energy: -1.101 local terms energy: -269.548482 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: -145.800 (S_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: 63 Temperature: 1.200000 Total energy: -823.678836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.678836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.278836 (E_RNA) where: Base-Base interactions energy: -457.714 where: short stacking energy: -195.956 Base-Backbone interact. energy: -2.534 local terms energy: -214.031200 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -809.318834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.318834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.118834 (E_RNA) where: Base-Base interactions energy: -447.240 where: short stacking energy: -187.388 Base-Backbone interact. energy: -1.060 local terms energy: -218.818970 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -743.452422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.452422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252422 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.518 local terms energy: -194.381611 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: -133.200 (S_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: 63 Temperature: 1.350000 Total energy: -614.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.459567 (E_RNA) where: Base-Base interactions energy: -328.825 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.461 local terms energy: -173.174003 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1070.042725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.042725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.842725 (E_RNA) where: Base-Base interactions energy: -635.346 where: short stacking energy: -262.850 Base-Backbone interact. energy: 0.284 local terms energy: -283.780586 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1032.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.035763 (E_RNA) where: Base-Base interactions energy: -580.721 where: short stacking energy: -250.672 Base-Backbone interact. energy: -0.698 local terms energy: -301.617115 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1000.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.416118 (E_RNA) where: Base-Base interactions energy: -588.392 where: short stacking energy: -259.617 Base-Backbone interact. energy: 0.674 local terms energy: -282.698153 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -971.061249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.061249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.661249 (E_RNA) where: Base-Base interactions energy: -552.135 where: short stacking energy: -225.444 Base-Backbone interact. energy: -2.210 local terms energy: -267.316169 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -940.253674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.253674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.653674 (E_RNA) where: Base-Base interactions energy: -546.022 where: short stacking energy: -231.670 Base-Backbone interact. energy: 2.416 local terms energy: -249.048200 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -914.777037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.777037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.377037 (E_RNA) where: Base-Base interactions energy: -519.615 where: short stacking energy: -217.190 Base-Backbone interact. energy: -3.295 local terms energy: -242.466205 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -830.221815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.221815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.621815 (E_RNA) where: Base-Base interactions energy: -464.460 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.568 local terms energy: -217.593981 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: -147.600 (S_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: 64 Temperature: 1.250000 Total energy: -838.504523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.504523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.504523 (E_RNA) where: Base-Base interactions energy: -452.896 where: short stacking energy: -194.830 Base-Backbone interact. energy: -1.964 local terms energy: -239.644673 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: -144.000 (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: 64 Temperature: 1.300000 Total energy: -773.670962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.670962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.270962 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -165.720 Base-Backbone interact. energy: -2.443 local terms energy: -212.163452 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: -140.400 (S_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: 64 Temperature: 1.350000 Total energy: -671.172660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.172660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572660 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -141.800 Base-Backbone interact. energy: 0.734 local terms energy: -185.601993 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1057.571610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.571610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.771610 (E_RNA) where: Base-Base interactions energy: -615.011 where: short stacking energy: -253.978 Base-Backbone interact. energy: -0.721 local terms energy: -296.040272 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1031.660511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.460511 (E_RNA) where: Base-Base interactions energy: -595.901 where: short stacking energy: -235.868 Base-Backbone interact. energy: -1.736 local terms energy: -282.823949 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1014.123617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.123617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.523617 (E_RNA) where: Base-Base interactions energy: -596.945 where: short stacking energy: -243.534 Base-Backbone interact. energy: -0.360 local terms energy: -287.218566 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -935.337978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.337978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.537978 (E_RNA) where: Base-Base interactions energy: -554.142 where: short stacking energy: -216.335 Base-Backbone interact. energy: 2.120 local terms energy: -237.516717 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -927.364656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.364656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.764656 (E_RNA) where: Base-Base interactions energy: -527.492 where: short stacking energy: -222.409 Base-Backbone interact. energy: 4.312 local terms energy: -256.585256 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -847.826842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.826842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.626842 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -199.131 Base-Backbone interact. energy: -0.476 local terms energy: -233.905781 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -901.942513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.942513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.742513 (E_RNA) where: Base-Base interactions energy: -519.451 where: short stacking energy: -215.578 Base-Backbone interact. energy: -0.041 local terms energy: -231.250027 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -817.333895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.333895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.533895 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -178.116 Base-Backbone interact. energy: 3.871 local terms energy: -228.704787 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: -145.800 (S_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: 65 Temperature: 1.300000 Total energy: -798.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.069669 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -179.611 Base-Backbone interact. energy: 0.065 local terms energy: -207.154714 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: -140.400 (S_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: 65 Temperature: 1.350000 Total energy: -642.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.435532 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -155.262 Base-Backbone interact. energy: 0.600 local terms energy: -176.607310 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1062.875435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.875435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.475435 (E_RNA) where: Base-Base interactions energy: -603.221 where: short stacking energy: -280.812 Base-Backbone interact. energy: 0.581 local terms energy: -310.835851 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: -149.400 (S_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: 66 Temperature: 0.950000 Total energy: -1035.342800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.342800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.142800 (E_RNA) where: Base-Base interactions energy: -608.908 where: short stacking energy: -259.043 Base-Backbone interact. energy: -1.002 local terms energy: -274.233416 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -73.193 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1035.508341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.508341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.908341 (E_RNA) where: Base-Base interactions energy: -607.205 where: short stacking energy: -256.418 Base-Backbone interact. energy: -1.284 local terms energy: -297.419402 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -966.747853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.747853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.547853 (E_RNA) where: Base-Base interactions energy: -565.834 where: short stacking energy: -222.787 Base-Backbone interact. energy: -0.884 local terms energy: -248.830317 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -910.901409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.901409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.101409 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -226.385 Base-Backbone interact. energy: -1.607 local terms energy: -236.125944 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -852.488412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.488412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.088412 (E_RNA) where: Base-Base interactions energy: -466.810 where: short stacking energy: -195.069 Base-Backbone interact. energy: -1.642 local terms energy: -234.636385 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -852.305680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.305680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.105680 (E_RNA) where: Base-Base interactions energy: -492.034 where: short stacking energy: -203.466 Base-Backbone interact. energy: -1.820 local terms energy: -207.251957 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -814.381012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.381012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.981012 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -182.716 Base-Backbone interact. energy: -1.546 local terms energy: -220.993495 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: -140.400 (S_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: 66 Temperature: 1.300000 Total energy: -787.523149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.523149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.723149 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -192.353 Base-Backbone interact. energy: -0.745 local terms energy: -216.980287 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: -145.800 (S_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: 66 Temperature: 1.350000 Total energy: -634.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.168373 (E_RNA) where: Base-Base interactions energy: -318.385 where: short stacking energy: -130.281 Base-Backbone interact. energy: 0.009 local terms energy: -198.792613 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1046.496901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.496901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.296901 (E_RNA) where: Base-Base interactions energy: -601.010 where: short stacking energy: -250.562 Base-Backbone interact. energy: -0.858 local terms energy: -293.428494 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1041.416068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.416068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.216068 (E_RNA) where: Base-Base interactions energy: -593.391 where: short stacking energy: -247.898 Base-Backbone interact. energy: 0.248 local terms energy: -297.073790 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1023.784827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.784827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.184827 (E_RNA) where: Base-Base interactions energy: -599.816 where: short stacking energy: -240.884 Base-Backbone interact. energy: 0.075 local terms energy: -294.443227 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -949.683941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.683941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.083941 (E_RNA) where: Base-Base interactions energy: -549.097 where: short stacking energy: -233.485 Base-Backbone interact. energy: -1.250 local terms energy: -251.736901 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -931.261487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.261487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.661487 (E_RNA) where: Base-Base interactions energy: -531.622 where: short stacking energy: -227.509 Base-Backbone interact. energy: -2.136 local terms energy: -249.902865 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -889.003957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.003957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.203957 (E_RNA) where: Base-Base interactions energy: -499.439 where: short stacking energy: -209.498 Base-Backbone interact. energy: -1.943 local terms energy: -241.821986 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -872.715251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.715251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.115251 (E_RNA) where: Base-Base interactions energy: -482.194 where: short stacking energy: -220.371 Base-Backbone interact. energy: -0.660 local terms energy: -242.261270 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -826.360081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.360081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.960081 (E_RNA) where: Base-Base interactions energy: -464.820 where: short stacking energy: -207.708 Base-Backbone interact. energy: -0.755 local terms energy: -211.385965 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: -149.400 (S_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: 67 Temperature: 1.300000 Total energy: -799.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.531431 (E_RNA) where: Base-Base interactions energy: -450.072 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.633 local terms energy: -200.826470 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: -147.600 (S_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: 67 Temperature: 1.350000 Total energy: -685.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248389 (E_RNA) where: Base-Base interactions energy: -357.540 where: short stacking energy: -149.739 Base-Backbone interact. energy: -1.655 local terms energy: -204.053624 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1047.792036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.792036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.392036 (E_RNA) where: Base-Base interactions energy: -601.286 where: short stacking energy: -261.359 Base-Backbone interact. energy: -3.247 local terms energy: -293.858911 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: -149.400 (S_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: 68 Temperature: 0.950000 Total energy: -1045.821141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.821141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.621141 (E_RNA) where: Base-Base interactions energy: -611.899 where: short stacking energy: -250.211 Base-Backbone interact. energy: -2.127 local terms energy: -280.594710 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1013.242897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.242897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.042897 (E_RNA) where: Base-Base interactions energy: -606.001 where: short stacking energy: -249.521 Base-Backbone interact. energy: 0.353 local terms energy: -283.394656 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -975.788841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.788841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.388841 (E_RNA) where: Base-Base interactions energy: -573.465 where: short stacking energy: -252.626 Base-Backbone interact. energy: -0.804 local terms energy: -261.120510 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -928.312697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.312697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.712697 (E_RNA) where: Base-Base interactions energy: -510.508 where: short stacking energy: -227.772 Base-Backbone interact. energy: -0.458 local terms energy: -269.746832 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -893.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.682941 (E_RNA) where: Base-Base interactions energy: -510.582 where: short stacking energy: -211.309 Base-Backbone interact. energy: 0.166 local terms energy: -233.267057 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -898.419446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.419446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.619446 (E_RNA) where: Base-Base interactions energy: -490.740 where: short stacking energy: -231.638 Base-Backbone interact. energy: 1.167 local terms energy: -263.047081 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -837.216118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.216118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.416118 (E_RNA) where: Base-Base interactions energy: -481.006 where: short stacking energy: -181.456 Base-Backbone interact. energy: 0.220 local terms energy: -210.630012 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: -145.800 (S_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: 68 Temperature: 1.300000 Total energy: -816.120752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.120752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.520752 (E_RNA) where: Base-Base interactions energy: -466.682 where: short stacking energy: -193.008 Base-Backbone interact. energy: 3.046 local terms energy: -204.883877 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: -147.600 (S_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: -663.413623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.413623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.213623 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -133.691 Base-Backbone interact. energy: -1.158 local terms energy: -199.397338 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1058.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.775078 (E_RNA) where: Base-Base interactions energy: -600.299 where: short stacking energy: -266.349 Base-Backbone interact. energy: -0.136 local terms energy: -307.340648 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1027.408189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.408189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.208189 (E_RNA) where: Base-Base interactions energy: -592.813 where: short stacking energy: -249.784 Base-Backbone interact. energy: 0.416 local terms energy: -283.810779 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1029.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.544161 (E_RNA) where: Base-Base interactions energy: -616.600 where: short stacking energy: -258.129 Base-Backbone interact. energy: -0.906 local terms energy: -291.038544 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -992.362805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.362805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.762805 (E_RNA) where: Base-Base interactions energy: -555.887 where: short stacking energy: -235.988 Base-Backbone interact. energy: -1.343 local terms energy: -287.532545 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -960.696899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.696899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.296899 (E_RNA) where: Base-Base interactions energy: -544.996 where: short stacking energy: -232.149 Base-Backbone interact. energy: 0.270 local terms energy: -266.570689 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -899.859866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.859866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.259866 (E_RNA) where: Base-Base interactions energy: -494.096 where: short stacking energy: -215.086 Base-Backbone interact. energy: -0.719 local terms energy: -257.445044 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -841.097705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.097705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.097705 (E_RNA) where: Base-Base interactions energy: -457.847 where: short stacking energy: -195.810 Base-Backbone interact. energy: -0.917 local terms energy: -238.334138 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: -144.000 (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: 69 Temperature: 1.250000 Total energy: -806.698612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.698612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.898612 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.853 local terms energy: -234.836297 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: -145.800 (S_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: 69 Temperature: 1.300000 Total energy: -825.326851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.326851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.326851 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -188.017 Base-Backbone interact. energy: -0.528 local terms energy: -231.941679 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: -144.000 (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: 69 Temperature: 1.350000 Total energy: -663.110903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.110903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710903 (E_RNA) where: Base-Base interactions energy: -349.046 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.383 local terms energy: -191.281771 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1050.275864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.275864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.875864 (E_RNA) where: Base-Base interactions energy: -588.405 where: short stacking energy: -265.230 Base-Backbone interact. energy: -2.238 local terms energy: -310.233185 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -80.800 Dist. restrs. and SS energy: -149.400 (S_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: 70 Temperature: 0.950000 Total energy: -1061.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.623451 (E_RNA) where: Base-Base interactions energy: -617.251 where: short stacking energy: -271.367 Base-Backbone interact. energy: 0.492 local terms energy: -294.863880 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1040.402333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.402333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.802333 (E_RNA) where: Base-Base interactions energy: -608.175 where: short stacking energy: -267.153 Base-Backbone interact. energy: -1.131 local terms energy: -301.496299 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -995.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.062343 (E_RNA) where: Base-Base interactions energy: -572.540 where: short stacking energy: -256.964 Base-Backbone interact. energy: -2.045 local terms energy: -271.476793 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -77.172 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -940.769122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.769122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.569122 (E_RNA) where: Base-Base interactions energy: -521.157 where: short stacking energy: -218.678 Base-Backbone interact. energy: -0.765 local terms energy: -267.646592 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -901.319868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.319868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.119868 (E_RNA) where: Base-Base interactions energy: -500.634 where: short stacking energy: -216.069 Base-Backbone interact. energy: -0.196 local terms energy: -249.289966 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -823.562635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.562635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.362635 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -186.737 Base-Backbone interact. energy: -1.550 local terms energy: -220.302638 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -827.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.474331 (E_RNA) where: Base-Base interactions energy: -470.352 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.578 local terms energy: -208.543976 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: -147.600 (S_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: 70 Temperature: 1.300000 Total energy: -818.269343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.469343 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -194.212 Base-Backbone interact. energy: 0.876 local terms energy: -231.036311 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: -145.800 (S_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: -692.640384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.640384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.240384 (E_RNA) where: Base-Base interactions energy: -361.906 where: short stacking energy: -144.429 Base-Backbone interact. energy: 0.929 local terms energy: -209.263644 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1070.796662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.796662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.596662 (E_RNA) where: Base-Base interactions energy: -628.414 where: short stacking energy: -260.080 Base-Backbone interact. energy: -1.421 local terms energy: -289.762115 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -81.001 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1043.639457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.639457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.039457 (E_RNA) where: Base-Base interactions energy: -603.339 where: short stacking energy: -262.132 Base-Backbone interact. energy: 1.854 local terms energy: -312.554722 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: -129.600 (S_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: 71 Temperature: 1.000000 Total energy: -1008.451812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.451812 (E_RNA) where: Base-Base interactions energy: -606.127 where: short stacking energy: -249.166 Base-Backbone interact. energy: 1.812 local terms energy: -260.136808 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: -144.000 (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: 71 Temperature: 1.050000 Total energy: -996.858388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.858388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.458388 (E_RNA) where: Base-Base interactions energy: -570.173 where: short stacking energy: -263.795 Base-Backbone interact. energy: -0.508 local terms energy: -276.777361 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -920.719591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.719591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.519591 (E_RNA) where: Base-Base interactions energy: -536.669 where: short stacking energy: -242.843 Base-Backbone interact. energy: -0.966 local terms energy: -231.883867 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -865.489686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.489686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.489686 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -201.014 Base-Backbone interact. energy: -0.649 local terms energy: -251.204312 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -860.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.976559 (E_RNA) where: Base-Base interactions energy: -465.922 where: short stacking energy: -190.229 Base-Backbone interact. energy: -0.752 local terms energy: -244.302624 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -842.281500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.281500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.481500 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -207.508 Base-Backbone interact. energy: 0.192 local terms energy: -239.364018 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: -145.800 (S_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: 71 Temperature: 1.300000 Total energy: -825.878718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.878718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.478718 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -187.792 Base-Backbone interact. energy: -2.656 local terms energy: -225.978275 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: -149.400 (S_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: -690.990166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.990166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990166 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -152.925 Base-Backbone interact. energy: 1.127 local terms energy: -210.855327 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: -126.000 (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: 72 Temperature: 0.900000 Total energy: -1062.701578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.701578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.901578 (E_RNA) where: Base-Base interactions energy: -623.293 where: short stacking energy: -271.767 Base-Backbone interact. energy: -1.028 local terms energy: -310.581269 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1031.380773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.380773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.980773 (E_RNA) where: Base-Base interactions energy: -600.369 where: short stacking energy: -257.203 Base-Backbone interact. energy: -0.110 local terms energy: -281.501394 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1013.133652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.133652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.333652 (E_RNA) where: Base-Base interactions energy: -597.014 where: short stacking energy: -250.220 Base-Backbone interact. energy: 0.216 local terms energy: -270.535779 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -985.116480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.116480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.716480 (E_RNA) where: Base-Base interactions energy: -565.476 where: short stacking energy: -240.250 Base-Backbone interact. energy: -0.740 local terms energy: -269.500494 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -939.199179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.799179 (E_RNA) where: Base-Base interactions energy: -517.502 where: short stacking energy: -228.372 Base-Backbone interact. energy: 0.141 local terms energy: -272.438386 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -868.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.674221 (E_RNA) where: Base-Base interactions energy: -483.195 where: short stacking energy: -208.389 Base-Backbone interact. energy: 2.821 local terms energy: -238.300693 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -867.338966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.338966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.738966 (E_RNA) where: Base-Base interactions energy: -472.941 where: short stacking energy: -199.871 Base-Backbone interact. energy: -1.656 local terms energy: -245.142224 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: -147.600 (S_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: 72 Temperature: 1.250000 Total energy: -821.486031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.486031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.086031 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -195.257 Base-Backbone interact. energy: -1.036 local terms energy: -225.434801 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: -149.400 (S_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: 72 Temperature: 1.300000 Total energy: -834.873257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.873257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.673257 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -197.372 Base-Backbone interact. energy: -0.097 local terms energy: -221.798127 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: -151.200 (S_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: -701.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065238 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.584 local terms energy: -195.740997 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: -126.000 (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: 73 Temperature: 0.900000 Total energy: -1066.995969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.995969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.395969 (E_RNA) where: Base-Base interactions energy: -640.692 where: short stacking energy: -280.585 Base-Backbone interact. energy: -0.858 local terms energy: -295.845339 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: -129.600 (S_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: -1036.608302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.608302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.208302 (E_RNA) where: Base-Base interactions energy: -603.993 where: short stacking energy: -258.886 Base-Backbone interact. energy: 3.030 local terms energy: -286.245295 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -63.595 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1005.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.209885 (E_RNA) where: Base-Base interactions energy: -585.621 where: short stacking energy: -252.222 Base-Backbone interact. energy: 0.968 local terms energy: -271.557070 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1003.419493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.419493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.019493 (E_RNA) where: Base-Base interactions energy: -580.253 where: short stacking energy: -245.890 Base-Backbone interact. energy: 0.593 local terms energy: -274.358833 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -929.471624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.071624 (E_RNA) where: Base-Base interactions energy: -532.540 where: short stacking energy: -211.483 Base-Backbone interact. energy: -0.300 local terms energy: -247.232230 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -905.494023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.494023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.094023 (E_RNA) where: Base-Base interactions energy: -515.711 where: short stacking energy: -207.793 Base-Backbone interact. energy: -1.467 local terms energy: -238.915553 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -854.709274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.709274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.909274 (E_RNA) where: Base-Base interactions energy: -473.036 where: short stacking energy: -207.024 Base-Backbone interact. energy: -3.038 local terms energy: -232.836107 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -848.472893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.472893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.872893 (E_RNA) where: Base-Base interactions energy: -448.068 where: short stacking energy: -182.154 Base-Backbone interact. energy: -1.516 local terms energy: -251.288418 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -147.600 (S_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: 73 Temperature: 1.300000 Total energy: -830.039320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.039320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.239320 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -193.239 Base-Backbone interact. energy: 2.996 local terms energy: -236.500312 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: -145.800 (S_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: -691.766794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.766794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366794 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.286 local terms energy: -187.628277 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1078.902324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.902324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.302324 (E_RNA) where: Base-Base interactions energy: -645.993 where: short stacking energy: -270.647 Base-Backbone interact. energy: -0.657 local terms energy: -302.652987 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1044.070505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.070505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.670505 (E_RNA) where: Base-Base interactions energy: -608.893 where: short stacking energy: -257.359 Base-Backbone interact. energy: -1.666 local terms energy: -284.111226 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -66.361 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -983.493984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.493984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.893984 (E_RNA) where: Base-Base interactions energy: -555.235 where: short stacking energy: -235.477 Base-Backbone interact. energy: -1.550 local terms energy: -279.109439 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -965.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.692696 (E_RNA) where: Base-Base interactions energy: -558.272 where: short stacking energy: -228.417 Base-Backbone interact. energy: -1.414 local terms energy: -255.006401 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -884.946565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.946565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.746565 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -200.497 Base-Backbone interact. energy: -0.796 local terms energy: -259.531681 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -917.846299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.846299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.446299 (E_RNA) where: Base-Base interactions energy: -522.588 where: short stacking energy: -220.789 Base-Backbone interact. energy: -0.187 local terms energy: -245.670876 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -881.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.667759 (E_RNA) where: Base-Base interactions energy: -501.864 where: short stacking energy: -212.478 Base-Backbone interact. energy: 0.755 local terms energy: -234.559325 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -838.619728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.619728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.019728 (E_RNA) where: Base-Base interactions energy: -464.116 where: short stacking energy: -187.883 Base-Backbone interact. energy: -1.352 local terms energy: -225.551025 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: -147.600 (S_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: 74 Temperature: 1.300000 Total energy: -811.598748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.598748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.998748 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -183.115 Base-Backbone interact. energy: -1.256 local terms energy: -222.780451 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: -147.600 (S_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: 74 Temperature: 1.350000 Total energy: -705.510505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.510505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710505 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -163.693 Base-Backbone interact. energy: 1.405 local terms energy: -198.212625 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1062.353471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.353471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.753471 (E_RNA) where: Base-Base interactions energy: -636.628 where: short stacking energy: -268.233 Base-Backbone interact. energy: -2.047 local terms energy: -294.078507 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1011.649816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.649816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.449816 (E_RNA) where: Base-Base interactions energy: -589.958 where: short stacking energy: -234.337 Base-Backbone interact. energy: -2.050 local terms energy: -268.441829 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1027.416605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.416605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.216605 (E_RNA) where: Base-Base interactions energy: -584.844 where: short stacking energy: -242.061 Base-Backbone interact. energy: -1.806 local terms energy: -289.566260 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -79.972 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -981.204040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.204040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.004040 (E_RNA) where: Base-Base interactions energy: -566.064 where: short stacking energy: -233.296 Base-Backbone interact. energy: 0.904 local terms energy: -264.843603 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -909.123139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.123139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.523139 (E_RNA) where: Base-Base interactions energy: -500.746 where: short stacking energy: -235.160 Base-Backbone interact. energy: -1.009 local terms energy: -259.769006 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -902.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.927862 (E_RNA) where: Base-Base interactions energy: -498.912 where: short stacking energy: -219.168 Base-Backbone interact. energy: 6.064 local terms energy: -258.079549 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: -151.200 (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: 75 Temperature: 1.200000 Total energy: -860.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.880887 (E_RNA) where: Base-Base interactions energy: -477.680 where: short stacking energy: -194.147 Base-Backbone interact. energy: 0.140 local terms energy: -237.341136 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -829.733595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.733595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.933595 (E_RNA) where: Base-Base interactions energy: -462.025 where: short stacking energy: -193.413 Base-Backbone interact. energy: -0.756 local terms energy: -221.152312 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: -145.800 (S_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: 75 Temperature: 1.300000 Total energy: -807.982425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.982425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.782425 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -181.140 Base-Backbone interact. energy: 3.353 local terms energy: -236.242470 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: -142.200 (S_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: 75 Temperature: 1.350000 Total energy: -694.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834560 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -159.002 Base-Backbone interact. energy: -1.089 local terms energy: -192.521204 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1058.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.420081 (E_RNA) where: Base-Base interactions energy: -633.059 where: short stacking energy: -257.711 Base-Backbone interact. energy: -0.648 local terms energy: -296.713355 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: -127.800 (S_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: -1020.493246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.493246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.293246 (E_RNA) where: Base-Base interactions energy: -595.481 where: short stacking energy: -238.447 Base-Backbone interact. energy: -1.729 local terms energy: -272.083242 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1008.318821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.318821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.118821 (E_RNA) where: Base-Base interactions energy: -579.996 where: short stacking energy: -230.202 Base-Backbone interact. energy: 0.056 local terms energy: -277.179656 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -986.531828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.531828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.131828 (E_RNA) where: Base-Base interactions energy: -553.401 where: short stacking energy: -226.423 Base-Backbone interact. energy: -2.066 local terms energy: -281.665325 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -925.461628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.461628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.061628 (E_RNA) where: Base-Base interactions energy: -536.896 where: short stacking energy: -221.322 Base-Backbone interact. energy: -0.898 local terms energy: -247.267918 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -881.119196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.519196 (E_RNA) where: Base-Base interactions energy: -467.009 where: short stacking energy: -204.313 Base-Backbone interact. energy: -1.468 local terms energy: -265.041846 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -846.748316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.748316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.948316 (E_RNA) where: Base-Base interactions energy: -487.177 where: short stacking energy: -198.361 Base-Backbone interact. energy: -0.512 local terms energy: -213.259269 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -895.005324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.005324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.405324 (E_RNA) where: Base-Base interactions energy: -500.222 where: short stacking energy: -201.481 Base-Backbone interact. energy: 0.653 local terms energy: -247.836749 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -147.600 (S_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: 76 Temperature: 1.300000 Total energy: -827.013581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.013581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.213581 (E_RNA) where: Base-Base interactions energy: -458.689 where: short stacking energy: -179.935 Base-Backbone interact. energy: -0.926 local terms energy: -221.597966 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: -145.800 (S_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: 76 Temperature: 1.350000 Total energy: -707.000538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.000538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600538 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.957 local terms energy: -195.504587 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1060.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.609738 (E_RNA) where: Base-Base interactions energy: -632.327 where: short stacking energy: -249.829 Base-Backbone interact. energy: -0.533 local terms energy: -299.748853 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -67.832 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: -127.800 (S_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: -1043.646112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.646112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.246112 (E_RNA) where: Base-Base interactions energy: -602.135 where: short stacking energy: -261.011 Base-Backbone interact. energy: 0.706 local terms energy: -292.817294 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1012.788025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.788025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.388025 (E_RNA) where: Base-Base interactions energy: -611.513 where: short stacking energy: -233.757 Base-Backbone interact. energy: 0.886 local terms energy: -252.760611 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -55.919 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -996.667636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.667636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.267636 (E_RNA) where: Base-Base interactions energy: -552.068 where: short stacking energy: -225.368 Base-Backbone interact. energy: -2.336 local terms energy: -292.863877 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -916.633813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.633813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.433813 (E_RNA) where: Base-Base interactions energy: -509.378 where: short stacking energy: -225.650 Base-Backbone interact. energy: -0.705 local terms energy: -255.350750 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -888.639103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.639103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.639103 (E_RNA) where: Base-Base interactions energy: -487.571 where: short stacking energy: -214.871 Base-Backbone interact. energy: -0.716 local terms energy: -256.352183 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: -144.000 (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: 77 Temperature: 1.200000 Total energy: -875.711144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.711144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.511144 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -198.775 Base-Backbone interact. energy: -1.399 local terms energy: -236.869315 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -879.642376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.642376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.042376 (E_RNA) where: Base-Base interactions energy: -511.519 where: short stacking energy: -201.567 Base-Backbone interact. energy: 1.848 local terms energy: -222.371094 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: -147.600 (S_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: 77 Temperature: 1.300000 Total energy: -822.144099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.144099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.144099 (E_RNA) where: Base-Base interactions energy: -462.739 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.841 local terms energy: -214.564375 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: -144.000 (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: 77 Temperature: 1.350000 Total energy: -722.562907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.562907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762907 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.040 local terms energy: -185.165817 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1068.749635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.749635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.949635 (E_RNA) where: Base-Base interactions energy: -620.802 where: short stacking energy: -265.663 Base-Backbone interact. energy: -1.412 local terms energy: -318.736392 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1031.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.573247 (E_RNA) where: Base-Base interactions energy: -606.207 where: short stacking energy: -252.222 Base-Backbone interact. energy: -1.594 local terms energy: -274.772384 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1003.440263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.440263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.440263 (E_RNA) where: Base-Base interactions energy: -576.173 where: short stacking energy: -234.874 Base-Backbone interact. energy: 0.585 local terms energy: -283.852221 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -64.905 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -144.000 (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: 78 Temperature: 1.050000 Total energy: -1008.680500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.680500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.480500 (E_RNA) where: Base-Base interactions energy: -591.807 where: short stacking energy: -226.386 Base-Backbone interact. energy: 0.495 local terms energy: -266.167645 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -919.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.727173 (E_RNA) where: Base-Base interactions energy: -514.620 where: short stacking energy: -212.197 Base-Backbone interact. energy: -1.389 local terms energy: -253.718588 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -923.826199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.826199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.026199 (E_RNA) where: Base-Base interactions energy: -528.178 where: short stacking energy: -235.080 Base-Backbone interact. energy: -1.079 local terms energy: -248.769220 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: -145.800 (S_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: 78 Temperature: 1.200000 Total energy: -884.301873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.301873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.901873 (E_RNA) where: Base-Base interactions energy: -489.080 where: short stacking energy: -202.461 Base-Backbone interact. energy: 0.442 local terms energy: -246.263786 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -804.974895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.974895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.774895 (E_RNA) where: Base-Base interactions energy: -452.417 where: short stacking energy: -184.416 Base-Backbone interact. energy: -0.950 local terms energy: -209.408233 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -820.096849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.096849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.896849 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -191.137 Base-Backbone interact. energy: 5.655 local terms energy: -231.449918 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: -142.200 (S_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: -744.131130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.131130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.331130 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.306 local terms energy: -218.575302 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1065.231271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.231271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.431271 (E_RNA) where: Base-Base interactions energy: -638.812 where: short stacking energy: -266.680 Base-Backbone interact. energy: -1.410 local terms energy: -297.209125 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: -127.800 (S_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: 79 Temperature: 0.950000 Total energy: -1039.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.535674 (E_RNA) where: Base-Base interactions energy: -603.577 where: short stacking energy: -250.142 Base-Backbone interact. energy: -2.953 local terms energy: -285.004808 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: -147.600 (S_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: 79 Temperature: 1.000000 Total energy: -1030.549532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.549532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.949532 (E_RNA) where: Base-Base interactions energy: -590.584 where: short stacking energy: -242.074 Base-Backbone interact. energy: 1.654 local terms energy: -294.020024 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -964.591395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.591395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.391395 (E_RNA) where: Base-Base interactions energy: -544.936 where: short stacking energy: -237.911 Base-Backbone interact. energy: -1.534 local terms energy: -266.921052 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -894.717148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.717148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.117148 (E_RNA) where: Base-Base interactions energy: -487.467 where: short stacking energy: -203.587 Base-Backbone interact. energy: -0.139 local terms energy: -259.511517 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -905.375388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.375388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.975388 (E_RNA) where: Base-Base interactions energy: -509.493 where: short stacking energy: -212.820 Base-Backbone interact. energy: -1.723 local terms energy: -253.759326 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -882.529781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.529781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.929781 (E_RNA) where: Base-Base interactions energy: -493.732 where: short stacking energy: -214.035 Base-Backbone interact. energy: 0.714 local terms energy: -241.911369 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -815.544953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.544953 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -192.483 Base-Backbone interact. energy: -0.722 local terms energy: -215.814486 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -144.000 (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: 79 Temperature: 1.300000 Total energy: -784.314316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.314316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.114316 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -185.675 Base-Backbone interact. energy: -0.248 local terms energy: -199.367666 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: -151.200 (S_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: -691.531402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.531402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731402 (E_RNA) where: Base-Base interactions energy: -367.866 where: short stacking energy: -144.068 Base-Backbone interact. energy: 3.404 local terms energy: -199.269472 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1053.042868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.042868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.842868 (E_RNA) where: Base-Base interactions energy: -628.764 where: short stacking energy: -264.578 Base-Backbone interact. energy: 2.849 local terms energy: -275.927436 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -75.374 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1053.065317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.065317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.465317 (E_RNA) where: Base-Base interactions energy: -612.527 where: short stacking energy: -264.521 Base-Backbone interact. energy: -0.592 local terms energy: -310.346124 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: -129.600 (S_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: 80 Temperature: 1.000000 Total energy: -1014.672048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.272048 (E_RNA) where: Base-Base interactions energy: -594.733 where: short stacking energy: -260.794 Base-Backbone interact. energy: 0.036 local terms energy: -270.575157 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -967.450331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.850331 (E_RNA) where: Base-Base interactions energy: -551.464 where: short stacking energy: -237.788 Base-Backbone interact. energy: -0.700 local terms energy: -267.685994 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -963.149057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.549057 (E_RNA) where: Base-Base interactions energy: -540.580 where: short stacking energy: -216.860 Base-Backbone interact. energy: -0.315 local terms energy: -274.654071 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -895.884422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.884422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.484422 (E_RNA) where: Base-Base interactions energy: -491.471 where: short stacking energy: -212.808 Base-Backbone interact. energy: -1.577 local terms energy: -253.436432 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -869.575768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.575768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.375768 (E_RNA) where: Base-Base interactions energy: -492.394 where: short stacking energy: -203.191 Base-Backbone interact. energy: -1.328 local terms energy: -224.653923 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -858.492675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.492675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.892675 (E_RNA) where: Base-Base interactions energy: -492.076 where: short stacking energy: -198.259 Base-Backbone interact. energy: -1.128 local terms energy: -217.688469 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: -147.600 (S_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: 80 Temperature: 1.300000 Total energy: -803.937984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.937984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.137984 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -181.461 Base-Backbone interact. energy: -0.007 local terms energy: -226.962775 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: -145.800 (S_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: -696.662604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.662604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062604 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -159.857 Base-Backbone interact. energy: 1.237 local terms energy: -188.562083 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1051.197383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.197383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.797383 (E_RNA) where: Base-Base interactions energy: -616.534 where: short stacking energy: -256.047 Base-Backbone interact. energy: -1.226 local terms energy: -284.037366 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: -149.400 (S_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: 81 Temperature: 0.950000 Total energy: -1011.669246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.669246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.069246 (E_RNA) where: Base-Base interactions energy: -570.891 where: short stacking energy: -232.758 Base-Backbone interact. energy: 1.995 local terms energy: -295.173368 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -70.220 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1030.984465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.384465 (E_RNA) where: Base-Base interactions energy: -616.285 where: short stacking energy: -252.766 Base-Backbone interact. energy: -0.295 local terms energy: -284.804066 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -978.158600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.158600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.758600 (E_RNA) where: Base-Base interactions energy: -556.219 where: short stacking energy: -232.380 Base-Backbone interact. energy: -0.894 local terms energy: -271.645483 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -943.411929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.411929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.011929 (E_RNA) where: Base-Base interactions energy: -512.900 where: short stacking energy: -213.043 Base-Backbone interact. energy: -0.431 local terms energy: -280.680327 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -893.912934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.912934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.312934 (E_RNA) where: Base-Base interactions energy: -494.701 where: short stacking energy: -214.935 Base-Backbone interact. energy: -2.098 local terms energy: -249.513878 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -863.780981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.780981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.780981 (E_RNA) where: Base-Base interactions energy: -456.988 where: short stacking energy: -192.425 Base-Backbone interact. energy: 0.409 local terms energy: -263.201665 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: -144.000 (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: 81 Temperature: 1.250000 Total energy: -828.403420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.403420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.003420 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.724 local terms energy: -235.633708 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: -149.400 (S_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: 81 Temperature: 1.300000 Total energy: -836.917290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.917290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.717290 (E_RNA) where: Base-Base interactions energy: -459.819 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.974 local terms energy: -233.924825 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: -142.200 (S_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: -696.429286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.429286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229286 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -161.988 Base-Backbone interact. energy: 3.551 local terms energy: -207.256872 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1067.104409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.104409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.704409 (E_RNA) where: Base-Base interactions energy: -630.534 where: short stacking energy: -264.696 Base-Backbone interact. energy: -0.628 local terms energy: -286.542367 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -149.400 (S_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: 82 Temperature: 0.950000 Total energy: -1019.722881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.322881 (E_RNA) where: Base-Base interactions energy: -599.051 where: short stacking energy: -221.970 Base-Backbone interact. energy: -1.005 local terms energy: -270.267770 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1008.137841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.137841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.737841 (E_RNA) where: Base-Base interactions energy: -560.008 where: short stacking energy: -254.589 Base-Backbone interact. energy: -0.395 local terms energy: -298.334896 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -82.481 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -995.672945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.672945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.872945 (E_RNA) where: Base-Base interactions energy: -595.429 where: short stacking energy: -264.994 Base-Backbone interact. energy: 4.114 local terms energy: -276.558164 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -954.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.317715 (E_RNA) where: Base-Base interactions energy: -537.612 where: short stacking energy: -237.021 Base-Backbone interact. energy: 0.783 local terms energy: -271.488601 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -907.728014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.728014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.928014 (E_RNA) where: Base-Base interactions energy: -483.872 where: short stacking energy: -205.821 Base-Backbone interact. energy: -0.182 local terms energy: -277.873677 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: -145.800 (S_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: 82 Temperature: 1.200000 Total energy: -838.830152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.830152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.430152 (E_RNA) where: Base-Base interactions energy: -471.193 where: short stacking energy: -193.505 Base-Backbone interact. energy: 0.339 local terms energy: -218.576420 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -836.421268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.421268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.021268 (E_RNA) where: Base-Base interactions energy: -449.677 where: short stacking energy: -178.540 Base-Backbone interact. energy: 0.939 local terms energy: -238.283091 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: -149.400 (S_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: 82 Temperature: 1.300000 Total energy: -819.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.834610 (E_RNA) where: Base-Base interactions energy: -450.131 where: short stacking energy: -191.818 Base-Backbone interact. energy: -0.267 local terms energy: -226.436893 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: -142.200 (S_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: -728.197216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.197216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397216 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.442 local terms energy: -232.167360 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1051.580055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.580055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.380055 (E_RNA) where: Base-Base interactions energy: -601.172 where: short stacking energy: -269.193 Base-Backbone interact. energy: -1.460 local terms energy: -297.748351 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1012.761778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.761778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.361778 (E_RNA) where: Base-Base interactions energy: -578.062 where: short stacking energy: -224.836 Base-Backbone interact. energy: -1.940 local terms energy: -283.359572 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1020.041975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.041975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.641975 (E_RNA) where: Base-Base interactions energy: -579.220 where: short stacking energy: -237.686 Base-Backbone interact. energy: -1.809 local terms energy: -289.613271 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1016.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.199133 (E_RNA) where: Base-Base interactions energy: -601.290 where: short stacking energy: -268.298 Base-Backbone interact. energy: 0.339 local terms energy: -286.247609 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -942.498211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.498211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.098211 (E_RNA) where: Base-Base interactions energy: -528.725 where: short stacking energy: -236.498 Base-Backbone interact. energy: 0.791 local terms energy: -265.164180 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -906.997790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.997790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.397790 (E_RNA) where: Base-Base interactions energy: -500.111 where: short stacking energy: -206.080 Base-Backbone interact. energy: -0.673 local terms energy: -258.613093 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: -147.600 (S_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: 83 Temperature: 1.200000 Total energy: -837.270039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.270039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.270039 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -206.507 Base-Backbone interact. energy: 1.472 local terms energy: -224.644071 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: -144.000 (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: 83 Temperature: 1.250000 Total energy: -831.606192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.606192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.006192 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.919 local terms energy: -244.085027 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: -147.600 (S_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: -815.590815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.590815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.790815 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -185.657 Base-Backbone interact. energy: 1.127 local terms energy: -227.796285 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: -145.800 (S_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: -713.774676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974676 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -166.447 Base-Backbone interact. energy: -1.317 local terms energy: -220.280965 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1061.320243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.320243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.120243 (E_RNA) where: Base-Base interactions energy: -611.220 where: short stacking energy: -261.160 Base-Backbone interact. energy: -0.881 local terms energy: -298.019172 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -72.497 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1016.522176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.522176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.322176 (E_RNA) where: Base-Base interactions energy: -581.252 where: short stacking energy: -246.366 Base-Backbone interact. energy: -1.040 local terms energy: -283.029756 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1030.987209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.987209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.587209 (E_RNA) where: Base-Base interactions energy: -597.406 where: short stacking energy: -250.456 Base-Backbone interact. energy: 3.028 local terms energy: -287.209378 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -985.211639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.211639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.211639 (E_RNA) where: Base-Base interactions energy: -593.318 where: short stacking energy: -265.456 Base-Backbone interact. energy: -0.524 local terms energy: -265.370303 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: -126.000 (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: 84 Temperature: 1.100000 Total energy: -974.110260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.110260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.910260 (E_RNA) where: Base-Base interactions energy: -568.028 where: short stacking energy: -229.786 Base-Backbone interact. energy: -0.439 local terms energy: -254.442904 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -914.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.922431 (E_RNA) where: Base-Base interactions energy: -520.851 where: short stacking energy: -221.212 Base-Backbone interact. energy: 0.564 local terms energy: -244.635443 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -830.256477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.256477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.256477 (E_RNA) where: Base-Base interactions energy: -457.201 where: short stacking energy: -190.680 Base-Backbone interact. energy: -0.803 local terms energy: -228.252449 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: -144.000 (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: 84 Temperature: 1.250000 Total energy: -816.850119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.850119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.450119 (E_RNA) where: Base-Base interactions energy: -457.079 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.710 local terms energy: -209.661283 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -149.400 (S_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: 84 Temperature: 1.300000 Total energy: -809.579489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.579489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.579489 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -183.934 Base-Backbone interact. energy: -1.055 local terms energy: -219.931501 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: -144.000 (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: 84 Temperature: 1.350000 Total energy: -693.057946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.057946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057946 (E_RNA) where: Base-Base interactions energy: -371.678 where: short stacking energy: -157.158 Base-Backbone interact. energy: 0.257 local terms energy: -195.636931 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1061.100520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.100520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.500520 (E_RNA) where: Base-Base interactions energy: -643.611 where: short stacking energy: -267.048 Base-Backbone interact. energy: -2.040 local terms energy: -267.850096 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: -147.600 (S_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: 85 Temperature: 0.950000 Total energy: -1017.332454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.332454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.732454 (E_RNA) where: Base-Base interactions energy: -589.552 where: short stacking energy: -239.696 Base-Backbone interact. energy: -0.183 local terms energy: -279.997077 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -994.504661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.504661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.104661 (E_RNA) where: Base-Base interactions energy: -568.014 where: short stacking energy: -246.180 Base-Backbone interact. energy: -2.211 local terms energy: -274.880037 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1008.687318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.687318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.487318 (E_RNA) where: Base-Base interactions energy: -582.189 where: short stacking energy: -253.267 Base-Backbone interact. energy: -2.197 local terms energy: -273.101699 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -967.347324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.347324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.347324 (E_RNA) where: Base-Base interactions energy: -577.943 where: short stacking energy: -239.201 Base-Backbone interact. energy: 1.883 local terms energy: -265.288075 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: -126.000 (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: 85 Temperature: 1.150000 Total energy: -951.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.991907 (E_RNA) where: Base-Base interactions energy: -535.266 where: short stacking energy: -227.891 Base-Backbone interact. energy: 2.328 local terms energy: -269.053891 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -866.337961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.337961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.537961 (E_RNA) where: Base-Base interactions energy: -491.992 where: short stacking energy: -209.610 Base-Backbone interact. energy: -0.541 local terms energy: -228.004487 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -831.347171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.347171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.947171 (E_RNA) where: Base-Base interactions energy: -450.111 where: short stacking energy: -181.354 Base-Backbone interact. energy: 1.009 local terms energy: -232.844880 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: -149.400 (S_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: 85 Temperature: 1.300000 Total energy: -824.261352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.261352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.061352 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -181.911 Base-Backbone interact. energy: -2.151 local terms energy: -226.499958 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: -151.200 (S_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: 85 Temperature: 1.350000 Total energy: -715.796738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196738 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.834 local terms energy: -227.819854 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1076.138462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.138462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.538462 (E_RNA) where: Base-Base interactions energy: -639.425 where: short stacking energy: -274.928 Base-Backbone interact. energy: -2.228 local terms energy: -286.885294 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1048.129703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.129703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.729703 (E_RNA) where: Base-Base interactions energy: -616.919 where: short stacking energy: -258.598 Base-Backbone interact. energy: -0.555 local terms energy: -281.255432 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1054.205659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.005659 (E_RNA) where: Base-Base interactions energy: -625.340 where: short stacking energy: -260.030 Base-Backbone interact. energy: -0.418 local terms energy: -277.247608 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -76.031 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -967.977233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.977233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.777233 (E_RNA) where: Base-Base interactions energy: -552.703 where: short stacking energy: -231.680 Base-Backbone interact. energy: 1.905 local terms energy: -265.980159 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -964.896265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.896265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.096265 (E_RNA) where: Base-Base interactions energy: -556.141 where: short stacking energy: -248.301 Base-Backbone interact. energy: -0.534 local terms energy: -280.421492 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -915.399063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.399063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.399063 (E_RNA) where: Base-Base interactions energy: -504.864 where: short stacking energy: -222.958 Base-Backbone interact. energy: -2.325 local terms energy: -264.209733 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: -144.000 (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: 86 Temperature: 1.200000 Total energy: -838.348360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.348360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.148360 (E_RNA) where: Base-Base interactions energy: -454.149 where: short stacking energy: -200.800 Base-Backbone interact. energy: -0.400 local terms energy: -232.599398 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -824.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.352866 (E_RNA) where: Base-Base interactions energy: -450.834 where: short stacking energy: -184.679 Base-Backbone interact. energy: -1.361 local terms energy: -225.157878 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: -147.600 (S_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: -825.371934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.371934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.771934 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -189.191 Base-Backbone interact. energy: -1.394 local terms energy: -236.403119 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: -147.600 (S_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: 86 Temperature: 1.350000 Total energy: -740.029055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.029055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229055 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.962 local terms energy: -212.633754 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1057.034695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.034695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.634695 (E_RNA) where: Base-Base interactions energy: -601.147 where: short stacking energy: -255.066 Base-Backbone interact. energy: -0.561 local terms energy: -305.926080 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1074.940588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.540588 (E_RNA) where: Base-Base interactions energy: -648.314 where: short stacking energy: -268.847 Base-Backbone interact. energy: -0.337 local terms energy: -276.890340 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1037.217566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.017566 (E_RNA) where: Base-Base interactions energy: -603.765 where: short stacking energy: -256.162 Base-Backbone interact. energy: -3.718 local terms energy: -278.535128 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -65.526 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -980.695009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.695009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.295009 (E_RNA) where: Base-Base interactions energy: -559.062 where: short stacking energy: -234.767 Base-Backbone interact. energy: -0.678 local terms energy: -271.554557 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -973.704693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.704693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.904693 (E_RNA) where: Base-Base interactions energy: -567.731 where: short stacking energy: -249.822 Base-Backbone interact. energy: -1.665 local terms energy: -276.508132 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -948.656004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.656004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.056004 (E_RNA) where: Base-Base interactions energy: -529.583 where: short stacking energy: -230.266 Base-Backbone interact. energy: -1.027 local terms energy: -270.446859 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: -147.600 (S_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: 87 Temperature: 1.200000 Total energy: -840.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.488302 (E_RNA) where: Base-Base interactions energy: -470.799 where: short stacking energy: -194.011 Base-Backbone interact. energy: 2.046 local terms energy: -220.735034 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -840.936365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.936365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.536365 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -180.503 Base-Backbone interact. energy: 3.395 local terms energy: -247.917422 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: -149.400 (S_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: 87 Temperature: 1.300000 Total energy: -803.202611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.202611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.802611 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.637 local terms energy: -208.913081 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: -149.400 (S_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: 87 Temperature: 1.350000 Total energy: -730.383189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.383189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583189 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -169.670 Base-Backbone interact. energy: -1.210 local terms energy: -209.531391 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1073.693220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.693220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.093220 (E_RNA) where: Base-Base interactions energy: -631.445 where: short stacking energy: -277.466 Base-Backbone interact. energy: -0.669 local terms energy: -293.979254 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: -147.600 (S_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: 88 Temperature: 0.950000 Total energy: -1054.417271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.417271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.217271 (E_RNA) where: Base-Base interactions energy: -611.545 where: short stacking energy: -257.921 Base-Backbone interact. energy: 0.937 local terms energy: -292.608820 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -991.094115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.094115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.694115 (E_RNA) where: Base-Base interactions energy: -575.683 where: short stacking energy: -255.148 Base-Backbone interact. energy: -0.092 local terms energy: -265.919336 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -976.748382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.748382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.148382 (E_RNA) where: Base-Base interactions energy: -542.771 where: short stacking energy: -233.099 Base-Backbone interact. energy: -0.774 local terms energy: -285.603607 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -964.049530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.049530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.849530 (E_RNA) where: Base-Base interactions energy: -530.578 where: short stacking energy: -224.548 Base-Backbone interact. energy: -0.745 local terms energy: -281.526901 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -940.098810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.098810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.898810 (E_RNA) where: Base-Base interactions energy: -539.218 where: short stacking energy: -247.241 Base-Backbone interact. energy: -0.683 local terms energy: -275.997356 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -858.011289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.011289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.011289 (E_RNA) where: Base-Base interactions energy: -464.067 where: short stacking energy: -206.231 Base-Backbone interact. energy: 0.545 local terms energy: -250.489258 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: -144.000 (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: 88 Temperature: 1.250000 Total energy: -836.405237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.405237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.605237 (E_RNA) where: Base-Base interactions energy: -443.142 where: short stacking energy: -196.700 Base-Backbone interact. energy: -0.253 local terms energy: -247.210012 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: -145.800 (S_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: 88 Temperature: 1.300000 Total energy: -827.733309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.733309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.533309 (E_RNA) where: Base-Base interactions energy: -448.126 where: short stacking energy: -193.395 Base-Backbone interact. energy: -0.934 local terms energy: -227.473735 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -59.810 Dist. restrs. and SS energy: -151.200 (S_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: 88 Temperature: 1.350000 Total energy: -727.782625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.782625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.182625 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -175.280 Base-Backbone interact. energy: 1.903 local terms energy: -209.988265 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1072.325870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.325870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.925870 (E_RNA) where: Base-Base interactions energy: -639.075 where: short stacking energy: -246.861 Base-Backbone interact. energy: -0.817 local terms energy: -283.033895 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: -149.400 (S_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: 89 Temperature: 0.950000 Total energy: -1034.247352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.247352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.847352 (E_RNA) where: Base-Base interactions energy: -602.566 where: short stacking energy: -242.249 Base-Backbone interact. energy: -0.820 local terms energy: -281.460985 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1017.988172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.988172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.588172 (E_RNA) where: Base-Base interactions energy: -596.599 where: short stacking energy: -256.738 Base-Backbone interact. energy: -0.303 local terms energy: -271.685587 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -989.061825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.061825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.261825 (E_RNA) where: Base-Base interactions energy: -566.116 where: short stacking energy: -243.777 Base-Backbone interact. energy: -2.366 local terms energy: -274.779604 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -957.759491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.759491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.159491 (E_RNA) where: Base-Base interactions energy: -539.718 where: short stacking energy: -231.493 Base-Backbone interact. energy: -1.362 local terms energy: -269.080105 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -897.264043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.264043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.864043 (E_RNA) where: Base-Base interactions energy: -487.050 where: short stacking energy: -200.081 Base-Backbone interact. energy: 0.102 local terms energy: -260.915705 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -928.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.891909 (E_RNA) where: Base-Base interactions energy: -538.456 where: short stacking energy: -213.155 Base-Backbone interact. energy: -0.536 local terms energy: -259.899561 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: -129.600 (S_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: 89 Temperature: 1.250000 Total energy: -855.943513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.943513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.143513 (E_RNA) where: Base-Base interactions energy: -474.201 where: short stacking energy: -214.594 Base-Backbone interact. energy: -0.547 local terms energy: -235.396228 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: -145.800 (S_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: 89 Temperature: 1.300000 Total energy: -809.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.611681 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -188.848 Base-Backbone interact. energy: 1.348 local terms energy: -220.312716 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: -147.600 (S_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: 89 Temperature: 1.350000 Total energy: -696.922924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.922924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522924 (E_RNA) where: Base-Base interactions energy: -379.643 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.601 local terms energy: -194.278745 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1092.925974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.925974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.325974 (E_RNA) where: Base-Base interactions energy: -657.719 where: short stacking energy: -272.505 Base-Backbone interact. energy: -0.671 local terms energy: -286.935864 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: -147.600 (S_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: 90 Temperature: 0.950000 Total energy: -1038.413208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.413208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.213208 (E_RNA) where: Base-Base interactions energy: -605.763 where: short stacking energy: -259.993 Base-Backbone interact. energy: 1.863 local terms energy: -283.313171 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1003.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.534984 (E_RNA) where: Base-Base interactions energy: -574.420 where: short stacking energy: -250.684 Base-Backbone interact. energy: -4.124 local terms energy: -273.991379 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -72.533 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -985.780910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.780910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.580910 (E_RNA) where: Base-Base interactions energy: -559.222 where: short stacking energy: -238.288 Base-Backbone interact. energy: 0.045 local terms energy: -275.404072 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -981.557419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.557419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.357419 (E_RNA) where: Base-Base interactions energy: -563.905 where: short stacking energy: -242.787 Base-Backbone interact. energy: 0.146 local terms energy: -275.598738 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -899.072819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.072819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.672819 (E_RNA) where: Base-Base interactions energy: -492.960 where: short stacking energy: -221.909 Base-Backbone interact. energy: 0.665 local terms energy: -257.377541 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -860.980234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.980234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.380234 (E_RNA) where: Base-Base interactions energy: -484.895 where: short stacking energy: -211.186 Base-Backbone interact. energy: -1.150 local terms energy: -245.335040 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: -129.600 (S_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: 90 Temperature: 1.250000 Total energy: -857.299456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.299456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.499456 (E_RNA) where: Base-Base interactions energy: -475.159 where: short stacking energy: -211.464 Base-Backbone interact. energy: -1.267 local terms energy: -235.073908 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: -145.800 (S_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: 90 Temperature: 1.300000 Total energy: -715.746126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.746126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946126 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -148.509 Base-Backbone interact. energy: 1.270 local terms energy: -221.952897 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: -127.800 (S_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: 90 Temperature: 1.350000 Total energy: -785.130141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.130141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530141 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.519 local terms energy: -214.314423 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1102.879075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.879075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.679075 (E_RNA) where: Base-Base interactions energy: -661.427 where: short stacking energy: -264.967 Base-Backbone interact. energy: -0.921 local terms energy: -289.331339 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1054.810636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.810636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.210636 (E_RNA) where: Base-Base interactions energy: -614.127 where: short stacking energy: -253.691 Base-Backbone interact. energy: 0.144 local terms energy: -293.227874 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1021.238082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.238082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.038082 (E_RNA) where: Base-Base interactions energy: -597.692 where: short stacking energy: -236.834 Base-Backbone interact. energy: 0.358 local terms energy: -272.703658 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1000.517105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.517105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.317105 (E_RNA) where: Base-Base interactions energy: -570.527 where: short stacking energy: -240.834 Base-Backbone interact. energy: -2.332 local terms energy: -276.458159 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -955.075647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.075647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.475647 (E_RNA) where: Base-Base interactions energy: -549.749 where: short stacking energy: -247.405 Base-Backbone interact. energy: -1.258 local terms energy: -256.468443 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -907.958601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.958601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.558601 (E_RNA) where: Base-Base interactions energy: -508.533 where: short stacking energy: -202.330 Base-Backbone interact. energy: -1.055 local terms energy: -248.969912 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -855.222597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.222597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.422597 (E_RNA) where: Base-Base interactions energy: -500.038 where: short stacking energy: -210.793 Base-Backbone interact. energy: -0.618 local terms energy: -226.766931 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -864.541010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.541010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.341010 (E_RNA) where: Base-Base interactions energy: -505.739 where: short stacking energy: -194.778 Base-Backbone interact. energy: 2.928 local terms energy: -210.529942 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -745.043460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.043460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.843460 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -183.587 Base-Backbone interact. energy: 1.532 local terms energy: -218.032774 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: -124.200 (S_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: 91 Temperature: 1.350000 Total energy: -801.918840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.918840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.718840 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -183.077 Base-Backbone interact. energy: 2.492 local terms energy: -218.525251 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1101.025031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.025031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.625031 (E_RNA) where: Base-Base interactions energy: -660.479 where: short stacking energy: -280.191 Base-Backbone interact. energy: 2.167 local terms energy: -293.312783 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: -149.400 (S_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: 92 Temperature: 0.950000 Total energy: -1025.905823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.905823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.505823 (E_RNA) where: Base-Base interactions energy: -598.481 where: short stacking energy: -256.307 Base-Backbone interact. energy: -0.527 local terms energy: -277.497861 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1002.089315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.089315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.489315 (E_RNA) where: Base-Base interactions energy: -592.745 where: short stacking energy: -251.599 Base-Backbone interact. energy: 0.561 local terms energy: -262.304667 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -993.834352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.834352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.634352 (E_RNA) where: Base-Base interactions energy: -583.712 where: short stacking energy: -244.298 Base-Backbone interact. energy: -1.459 local terms energy: -257.463933 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -968.991879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.991879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.391879 (E_RNA) where: Base-Base interactions energy: -549.867 where: short stacking energy: -239.852 Base-Backbone interact. energy: 0.653 local terms energy: -272.177398 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -905.573110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.573110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.773110 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -216.888 Base-Backbone interact. energy: -2.981 local terms energy: -253.388270 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -145.800 (S_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: 92 Temperature: 1.200000 Total energy: -896.057897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.057897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.257897 (E_RNA) where: Base-Base interactions energy: -524.685 where: short stacking energy: -233.677 Base-Backbone interact. energy: -1.327 local terms energy: -242.245413 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -848.113980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.113980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.913980 (E_RNA) where: Base-Base interactions energy: -488.237 where: short stacking energy: -193.333 Base-Backbone interact. energy: 1.097 local terms energy: -218.773738 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -810.185095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.185095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.185095 (E_RNA) where: Base-Base interactions energy: -449.535 where: short stacking energy: -186.969 Base-Backbone interact. energy: 0.313 local terms energy: -216.963128 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: -144.000 (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: 92 Temperature: 1.350000 Total energy: -788.237073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.237073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.637073 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -175.868 Base-Backbone interact. energy: 1.619 local terms energy: -209.325761 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1091.300471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.300471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.900471 (E_RNA) where: Base-Base interactions energy: -645.097 where: short stacking energy: -263.536 Base-Backbone interact. energy: -0.666 local terms energy: -296.137417 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -79.197 Dist. restrs. and SS energy: -149.400 (S_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: 93 Temperature: 0.950000 Total energy: -1044.316716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.316716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.116716 (E_RNA) where: Base-Base interactions energy: -613.597 where: short stacking energy: -248.615 Base-Backbone interact. energy: -1.590 local terms energy: -277.930204 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: -151.200 (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: 93 Temperature: 1.000000 Total energy: -988.674027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.674027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.074027 (E_RNA) where: Base-Base interactions energy: -570.632 where: short stacking energy: -232.783 Base-Backbone interact. energy: -1.959 local terms energy: -268.483257 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -980.418495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.418495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.018495 (E_RNA) where: Base-Base interactions energy: -558.670 where: short stacking energy: -248.688 Base-Backbone interact. energy: -1.297 local terms energy: -271.051657 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -959.584928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.584928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.184928 (E_RNA) where: Base-Base interactions energy: -553.919 where: short stacking energy: -218.663 Base-Backbone interact. energy: 1.101 local terms energy: -257.366956 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -885.880569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.880569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.680569 (E_RNA) where: Base-Base interactions energy: -502.725 where: short stacking energy: -237.503 Base-Backbone interact. energy: -1.591 local terms energy: -257.364311 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -900.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.508159 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -217.304 Base-Backbone interact. energy: -4.508 local terms energy: -257.155371 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -819.010005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.410005 (E_RNA) where: Base-Base interactions energy: -438.314 where: short stacking energy: -177.916 Base-Backbone interact. energy: -0.064 local terms energy: -233.032401 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -147.600 (S_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: 93 Temperature: 1.300000 Total energy: -792.359271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.359271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.359271 (E_RNA) where: Base-Base interactions energy: -451.353 where: short stacking energy: -185.381 Base-Backbone interact. energy: -0.858 local terms energy: -196.147915 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: -144.000 (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: 93 Temperature: 1.350000 Total energy: -800.271485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.271485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.871485 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -181.090 Base-Backbone interact. energy: -0.325 local terms energy: -226.250913 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1107.380935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.380935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.580935 (E_RNA) where: Base-Base interactions energy: -661.274 where: short stacking energy: -281.578 Base-Backbone interact. energy: -1.057 local terms energy: -299.250693 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -81.499 Dist. restrs. and SS energy: -145.800 (S_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: 94 Temperature: 0.950000 Total energy: -1037.567756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.567756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.167756 (E_RNA) where: Base-Base interactions energy: -599.551 where: short stacking energy: -241.620 Base-Backbone interact. energy: 0.272 local terms energy: -288.888772 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1003.789611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.789611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.389611 (E_RNA) where: Base-Base interactions energy: -572.156 where: short stacking energy: -236.650 Base-Backbone interact. energy: -0.489 local terms energy: -281.744526 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -968.766458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.766458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.366458 (E_RNA) where: Base-Base interactions energy: -561.431 where: short stacking energy: -234.318 Base-Backbone interact. energy: -1.585 local terms energy: -256.350327 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -911.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.375223 (E_RNA) where: Base-Base interactions energy: -526.750 where: short stacking energy: -242.718 Base-Backbone interact. energy: -0.176 local terms energy: -255.449179 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -935.807233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.807233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.607233 (E_RNA) where: Base-Base interactions energy: -519.061 where: short stacking energy: -224.411 Base-Backbone interact. energy: 1.258 local terms energy: -266.805154 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -896.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.997495 (E_RNA) where: Base-Base interactions energy: -484.522 where: short stacking energy: -194.568 Base-Backbone interact. energy: -2.485 local terms energy: -259.990455 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -824.858653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.858653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.258653 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -181.583 Base-Backbone interact. energy: -0.048 local terms energy: -235.075410 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -147.600 (S_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: -806.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.934008 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.753 local terms energy: -224.810689 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -144.000 (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: 94 Temperature: 1.350000 Total energy: -774.456641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.456641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.856641 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.921 local terms energy: -194.801247 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1126.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.992865 (E_RNA) where: Base-Base interactions energy: -673.286 where: short stacking energy: -276.151 Base-Backbone interact. energy: -0.559 local terms energy: -301.147252 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1049.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.633339 (E_RNA) where: Base-Base interactions energy: -615.365 where: short stacking energy: -250.098 Base-Backbone interact. energy: 0.368 local terms energy: -284.636462 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -990.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.792253 (E_RNA) where: Base-Base interactions energy: -573.224 where: short stacking energy: -240.120 Base-Backbone interact. energy: -0.956 local terms energy: -266.611569 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -949.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.589531 (E_RNA) where: Base-Base interactions energy: -542.712 where: short stacking energy: -231.963 Base-Backbone interact. energy: 0.721 local terms energy: -256.599293 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -57.498 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -900.534647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.534647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.934647 (E_RNA) where: Base-Base interactions energy: -514.495 where: short stacking energy: -237.107 Base-Backbone interact. energy: -1.050 local terms energy: -255.389461 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -938.248063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.248063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.448063 (E_RNA) where: Base-Base interactions energy: -514.040 where: short stacking energy: -224.091 Base-Backbone interact. energy: 0.126 local terms energy: -278.533814 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: -145.800 (S_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: 95 Temperature: 1.200000 Total energy: -894.165221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.165221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.565221 (E_RNA) where: Base-Base interactions energy: -517.457 where: short stacking energy: -228.901 Base-Backbone interact. energy: -0.538 local terms energy: -228.570964 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -147.600 (S_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: -829.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.376815 (E_RNA) where: Base-Base interactions energy: -457.351 where: short stacking energy: -182.004 Base-Backbone interact. energy: 0.409 local terms energy: -226.434488 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: -145.800 (S_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: 95 Temperature: 1.300000 Total energy: -834.239741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.239741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.839741 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -188.418 Base-Backbone interact. energy: 1.329 local terms energy: -225.290157 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: -149.400 (S_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: 95 Temperature: 1.350000 Total energy: -787.601658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.601658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.801658 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -167.830 Base-Backbone interact. energy: -1.484 local terms energy: -214.202646 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1128.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.564164 (E_RNA) where: Base-Base interactions energy: -671.335 where: short stacking energy: -295.559 Base-Backbone interact. energy: -1.447 local terms energy: -304.782947 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1049.471995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.471995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.271995 (E_RNA) where: Base-Base interactions energy: -621.666 where: short stacking energy: -252.187 Base-Backbone interact. energy: -0.365 local terms energy: -276.240544 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -987.304889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.304889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.904889 (E_RNA) where: Base-Base interactions energy: -581.105 where: short stacking energy: -250.459 Base-Backbone interact. energy: -0.987 local terms energy: -255.813123 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: -149.400 (S_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: 96 Temperature: 1.050000 Total energy: -1009.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.280861 (E_RNA) where: Base-Base interactions energy: -591.670 where: short stacking energy: -231.810 Base-Backbone interact. energy: 0.022 local terms energy: -266.633457 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -925.481622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.481622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.881622 (E_RNA) where: Base-Base interactions energy: -507.950 where: short stacking energy: -214.498 Base-Backbone interact. energy: -1.773 local terms energy: -268.158967 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -905.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.114688 (E_RNA) where: Base-Base interactions energy: -537.837 where: short stacking energy: -238.802 Base-Backbone interact. energy: 3.448 local terms energy: -243.725288 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: -127.800 (S_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: 96 Temperature: 1.200000 Total energy: -850.573520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.573520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.573520 (E_RNA) where: Base-Base interactions energy: -485.929 where: short stacking energy: -196.379 Base-Backbone interact. energy: -0.469 local terms energy: -220.175356 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: -144.000 (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: 96 Temperature: 1.250000 Total energy: -813.245797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.245797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.845797 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.733 local terms energy: -226.302888 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: -149.400 (S_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: 96 Temperature: 1.300000 Total energy: -796.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.239527 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -179.976 Base-Backbone interact. energy: 0.993 local terms energy: -225.903498 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -136.800 (S_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: 96 Temperature: 1.350000 Total energy: -780.879220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.879220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.479220 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -172.129 Base-Backbone interact. energy: 0.338 local terms energy: -206.754505 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1121.772010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.772010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.372010 (E_RNA) where: Base-Base interactions energy: -671.111 where: short stacking energy: -288.438 Base-Backbone interact. energy: -1.278 local terms energy: -299.982773 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -82.653 Dist. restrs. and SS energy: -149.400 (S_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: 97 Temperature: 0.950000 Total energy: -1018.357015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.357015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.157015 (E_RNA) where: Base-Base interactions energy: -579.108 where: short stacking energy: -230.241 Base-Backbone interact. energy: -0.827 local terms energy: -287.222208 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1009.434273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.434273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.234273 (E_RNA) where: Base-Base interactions energy: -600.730 where: short stacking energy: -241.502 Base-Backbone interact. energy: 2.697 local terms energy: -260.201546 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -996.328698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.328698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.128698 (E_RNA) where: Base-Base interactions energy: -571.055 where: short stacking energy: -247.298 Base-Backbone interact. energy: 2.210 local terms energy: -276.284045 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -74.609 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -934.542685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.542685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.342685 (E_RNA) where: Base-Base interactions energy: -538.292 where: short stacking energy: -232.974 Base-Backbone interact. energy: -1.333 local terms energy: -243.717513 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -851.785974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.785974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.785974 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -190.939 Base-Backbone interact. energy: -0.043 local terms energy: -246.866308 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.200000 Total energy: -837.753962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.753962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.553962 (E_RNA) where: Base-Base interactions energy: -495.394 where: short stacking energy: -204.962 Base-Backbone interact. energy: -0.143 local terms energy: -218.017207 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -850.053276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.053276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.453276 (E_RNA) where: Base-Base interactions energy: -473.821 where: short stacking energy: -189.894 Base-Backbone interact. energy: -1.695 local terms energy: -226.937328 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: -147.600 (S_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: 97 Temperature: 1.300000 Total energy: -823.156313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.156313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.756313 (E_RNA) where: Base-Base interactions energy: -453.181 where: short stacking energy: -173.138 Base-Backbone interact. energy: -1.846 local terms energy: -218.730028 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -54.157 Dist. restrs. and SS energy: -149.400 (S_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: 97 Temperature: 1.350000 Total energy: -767.863472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.863472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.663472 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -154.908 Base-Backbone interact. energy: 0.439 local terms energy: -200.641319 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1130.101868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.101868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.901868 (E_RNA) where: Base-Base interactions energy: -679.770 where: short stacking energy: -278.668 Base-Backbone interact. energy: -0.879 local terms energy: -298.252323 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1025.662549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.662549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.462549 (E_RNA) where: Base-Base interactions energy: -591.109 where: short stacking energy: -246.934 Base-Backbone interact. energy: -2.179 local terms energy: -281.174567 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1003.870480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.870480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.270480 (E_RNA) where: Base-Base interactions energy: -586.959 where: short stacking energy: -239.068 Base-Backbone interact. energy: -0.287 local terms energy: -269.024695 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1000.822780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.822780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.422780 (E_RNA) where: Base-Base interactions energy: -574.065 where: short stacking energy: -237.768 Base-Backbone interact. energy: -1.236 local terms energy: -276.121860 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -925.159641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.159641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.959641 (E_RNA) where: Base-Base interactions energy: -527.840 where: short stacking energy: -229.390 Base-Backbone interact. energy: -0.067 local terms energy: -255.051951 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -902.958603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.958603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.158603 (E_RNA) where: Base-Base interactions energy: -488.376 where: short stacking energy: -210.720 Base-Backbone interact. energy: -0.613 local terms energy: -268.169370 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -887.613433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.613433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.813433 (E_RNA) where: Base-Base interactions energy: -486.592 where: short stacking energy: -207.733 Base-Backbone interact. energy: -0.700 local terms energy: -254.522062 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -765.390749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.390749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.990749 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -168.052 Base-Backbone interact. energy: 1.466 local terms energy: -229.860914 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -122.400 (S_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: 98 Temperature: 1.300000 Total energy: -787.780973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.780973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.380973 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -178.364 Base-Backbone interact. energy: 1.380 local terms energy: -216.912425 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: -140.400 (S_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: 98 Temperature: 1.350000 Total energy: -809.428161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.428161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.428161 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.842 local terms energy: -234.878514 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: -144.000 (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: 99 Temperature: 0.900000 Total energy: -1107.483447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.483447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.083447 (E_RNA) where: Base-Base interactions energy: -654.138 where: short stacking energy: -285.002 Base-Backbone interact. energy: -0.449 local terms energy: -303.496365 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: -149.400 (S_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: 99 Temperature: 0.950000 Total energy: -1022.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.129562 (E_RNA) where: Base-Base interactions energy: -594.957 where: short stacking energy: -246.889 Base-Backbone interact. energy: -1.473 local terms energy: -278.699224 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -998.850663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.850663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.050663 (E_RNA) where: Base-Base interactions energy: -580.938 where: short stacking energy: -246.386 Base-Backbone interact. energy: -0.785 local terms energy: -271.327168 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: -145.800 (S_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: 99 Temperature: 1.050000 Total energy: -976.050070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.050070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.850070 (E_RNA) where: Base-Base interactions energy: -550.306 where: short stacking energy: -238.545 Base-Backbone interact. energy: -0.032 local terms energy: -274.511351 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -928.281138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.281138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.081138 (E_RNA) where: Base-Base interactions energy: -512.900 where: short stacking energy: -219.349 Base-Backbone interact. energy: 0.200 local terms energy: -264.381505 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -878.981006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.981006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.381006 (E_RNA) where: Base-Base interactions energy: -480.506 where: short stacking energy: -192.379 Base-Backbone interact. energy: 0.302 local terms energy: -251.177322 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -849.972116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.972116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.572116 (E_RNA) where: Base-Base interactions energy: -484.405 where: short stacking energy: -200.640 Base-Backbone interact. energy: -2.318 local terms energy: -213.849170 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -807.259235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.259235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.659235 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -186.246 Base-Backbone interact. energy: -0.616 local terms energy: -223.293651 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: -147.600 (S_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: 99 Temperature: 1.300000 Total energy: -729.985283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.985283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785283 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -173.701 Base-Backbone interact. energy: -1.694 local terms energy: -202.625649 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: -124.200 (S_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: 99 Temperature: 1.350000 Total energy: -790.135323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.135323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.535323 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -170.853 Base-Backbone interact. energy: -1.222 local terms energy: -217.247696 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1101.395965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.395965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.195965 (E_RNA) where: Base-Base interactions energy: -669.832 where: short stacking energy: -263.461 Base-Backbone interact. energy: 0.565 local terms energy: -280.929126 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -80.151 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1043.149637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.149637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.949637 (E_RNA) where: Base-Base interactions energy: -619.931 where: short stacking energy: -257.661 Base-Backbone interact. energy: -0.513 local terms energy: -271.506120 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1007.784998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.784998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.784998 (E_RNA) where: Base-Base interactions energy: -568.811 where: short stacking energy: -236.926 Base-Backbone interact. energy: -0.175 local terms energy: -294.799024 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: -144.000 (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: 100 Temperature: 1.050000 Total energy: -956.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.324465 (E_RNA) where: Base-Base interactions energy: -554.071 where: short stacking energy: -223.740 Base-Backbone interact. energy: -1.218 local terms energy: -257.035866 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: -144.000 (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: 100 Temperature: 1.100000 Total energy: -926.937749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.937749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.537749 (E_RNA) where: Base-Base interactions energy: -529.761 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.437 local terms energy: -247.340184 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -902.957328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.957328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.557328 (E_RNA) where: Base-Base interactions energy: -506.330 where: short stacking energy: -205.400 Base-Backbone interact. energy: 0.626 local terms energy: -247.853258 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -838.217340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.217340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.617340 (E_RNA) where: Base-Base interactions energy: -460.270 where: short stacking energy: -188.329 Base-Backbone interact. energy: -1.622 local terms energy: -228.725944 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -842.974860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.974860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.974860 (E_RNA) where: Base-Base interactions energy: -472.935 where: short stacking energy: -198.877 Base-Backbone interact. energy: 0.715 local terms energy: -226.754230 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: -144.000 (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: 100 Temperature: 1.300000 Total energy: -828.125303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.125303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.925303 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -178.779 Base-Backbone interact. energy: 2.089 local terms energy: -237.454761 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -151.200 (S_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: 100 Temperature: 1.350000 Total energy: -711.754106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.754106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954106 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -160.985 Base-Backbone interact. energy: 1.359 local terms energy: -206.030287 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1105.652583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.652583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.252583 (E_RNA) where: Base-Base interactions energy: -659.406 where: short stacking energy: -271.720 Base-Backbone interact. energy: -0.660 local terms energy: -296.186048 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: -149.400 (S_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: 101 Temperature: 0.950000 Total energy: -1056.362812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.362812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.962812 (E_RNA) where: Base-Base interactions energy: -622.927 where: short stacking energy: -256.562 Base-Backbone interact. energy: -1.577 local terms energy: -282.458580 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1010.287718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.287718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.887718 (E_RNA) where: Base-Base interactions energy: -584.405 where: short stacking energy: -253.305 Base-Backbone interact. energy: -1.714 local terms energy: -274.768218 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -77.349 Dist. restrs. and SS energy: -149.400 (S_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: 101 Temperature: 1.050000 Total energy: -941.750574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.750574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.550574 (E_RNA) where: Base-Base interactions energy: -530.024 where: short stacking energy: -216.183 Base-Backbone interact. energy: -1.996 local terms energy: -258.530596 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -70.336 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -957.316389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.316389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.916389 (E_RNA) where: Base-Base interactions energy: -556.187 where: short stacking energy: -229.614 Base-Backbone interact. energy: -1.243 local terms energy: -250.486731 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -905.222461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.222461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.022461 (E_RNA) where: Base-Base interactions energy: -500.818 where: short stacking energy: -195.802 Base-Backbone interact. energy: -1.599 local terms energy: -251.605356 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -858.832470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.832470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.232470 (E_RNA) where: Base-Base interactions energy: -477.608 where: short stacking energy: -191.244 Base-Backbone interact. energy: -0.438 local terms energy: -233.186630 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -849.735845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.735845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.535845 (E_RNA) where: Base-Base interactions energy: -471.989 where: short stacking energy: -197.651 Base-Backbone interact. energy: -0.648 local terms energy: -225.898757 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -822.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.655618 (E_RNA) where: Base-Base interactions energy: -456.197 where: short stacking energy: -181.115 Base-Backbone interact. energy: -0.628 local terms energy: -219.830788 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: -145.800 (S_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: 101 Temperature: 1.350000 Total energy: -690.559883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359883 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -157.830 Base-Backbone interact. energy: -1.009 local terms energy: -194.266159 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1113.272681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.072681 (E_RNA) where: Base-Base interactions energy: -666.329 where: short stacking energy: -285.488 Base-Backbone interact. energy: 1.305 local terms energy: -297.048263 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1035.769967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.769967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.769967 (E_RNA) where: Base-Base interactions energy: -604.451 where: short stacking energy: -247.914 Base-Backbone interact. energy: -1.059 local terms energy: -286.259461 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -68.301 Dist. restrs. and SS energy: -144.000 (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: 102 Temperature: 1.000000 Total energy: -1021.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.608865 (E_RNA) where: Base-Base interactions energy: -577.594 where: short stacking energy: -251.941 Base-Backbone interact. energy: -2.410 local terms energy: -290.604105 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -73.943 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -954.873794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.273794 (E_RNA) where: Base-Base interactions energy: -536.743 where: short stacking energy: -210.765 Base-Backbone interact. energy: -0.885 local terms energy: -269.645859 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: -147.600 (S_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: 102 Temperature: 1.100000 Total energy: -926.746366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.746366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.946366 (E_RNA) where: Base-Base interactions energy: -533.957 where: short stacking energy: -214.191 Base-Backbone interact. energy: -0.861 local terms energy: -246.128074 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -910.867892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.867892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.067892 (E_RNA) where: Base-Base interactions energy: -505.487 where: short stacking energy: -197.924 Base-Backbone interact. energy: 1.594 local terms energy: -261.175324 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: -145.800 (S_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: 102 Temperature: 1.200000 Total energy: -857.298897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.298897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.898897 (E_RNA) where: Base-Base interactions energy: -465.711 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.733 local terms energy: -241.454607 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -850.953636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.953636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.353636 (E_RNA) where: Base-Base interactions energy: -479.179 where: short stacking energy: -207.641 Base-Backbone interact. energy: 0.629 local terms energy: -224.803056 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: -147.600 (S_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: 102 Temperature: 1.300000 Total energy: -710.190522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.190522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990522 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.469 local terms energy: -197.086399 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: -124.200 (S_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: 102 Temperature: 1.350000 Total energy: -788.963430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.963430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.563430 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.518 local terms energy: -212.733720 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1107.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.606453 (E_RNA) where: Base-Base interactions energy: -664.388 where: short stacking energy: -271.772 Base-Backbone interact. energy: -0.824 local terms energy: -292.394109 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: -149.400 (S_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: 103 Temperature: 0.950000 Total energy: -1040.365264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.365264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.965264 (E_RNA) where: Base-Base interactions energy: -612.056 where: short stacking energy: -255.745 Base-Backbone interact. energy: 0.671 local terms energy: -279.580084 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -999.396923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.396923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.996923 (E_RNA) where: Base-Base interactions energy: -590.791 where: short stacking energy: -248.323 Base-Backbone interact. energy: -0.544 local terms energy: -258.661377 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: -149.400 (S_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: 103 Temperature: 1.050000 Total energy: -967.422817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.422817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.022817 (E_RNA) where: Base-Base interactions energy: -550.018 where: short stacking energy: -239.808 Base-Backbone interact. energy: -1.601 local terms energy: -266.403508 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -937.198536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.198536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.998536 (E_RNA) where: Base-Base interactions energy: -511.868 where: short stacking energy: -222.023 Base-Backbone interact. energy: -1.706 local terms energy: -272.424244 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -921.023201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.023201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.823201 (E_RNA) where: Base-Base interactions energy: -517.231 where: short stacking energy: -218.950 Base-Backbone interact. energy: -1.340 local terms energy: -251.252962 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -841.749158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.749158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.349158 (E_RNA) where: Base-Base interactions energy: -447.458 where: short stacking energy: -192.367 Base-Backbone interact. energy: -1.322 local terms energy: -243.569307 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -832.094979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.094979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.294979 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -183.847 Base-Backbone interact. energy: -2.400 local terms energy: -228.399930 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -145.800 (S_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: 103 Temperature: 1.300000 Total energy: -713.036526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.036526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036526 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -156.565 Base-Backbone interact. energy: 0.549 local terms energy: -204.570062 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: -126.000 (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: 103 Temperature: 1.350000 Total energy: -815.952784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.952784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.352784 (E_RNA) where: Base-Base interactions energy: -453.712 where: short stacking energy: -188.708 Base-Backbone interact. energy: -1.664 local terms energy: -212.976611 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1097.235662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.235662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.035662 (E_RNA) where: Base-Base interactions energy: -654.717 where: short stacking energy: -271.836 Base-Backbone interact. energy: 3.787 local terms energy: -295.106090 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1062.465946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.465946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.065946 (E_RNA) where: Base-Base interactions energy: -616.963 where: short stacking energy: -255.496 Base-Backbone interact. energy: -2.437 local terms energy: -293.665442 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1011.302711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.302711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.302711 (E_RNA) where: Base-Base interactions energy: -573.323 where: short stacking energy: -256.640 Base-Backbone interact. energy: -1.529 local terms energy: -292.450546 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -80.526 Dist. restrs. and SS energy: -144.000 (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: 104 Temperature: 1.050000 Total energy: -982.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.095145 (E_RNA) where: Base-Base interactions energy: -569.397 where: short stacking energy: -230.314 Base-Backbone interact. energy: -1.333 local terms energy: -264.366057 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -921.464988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.464988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.064988 (E_RNA) where: Base-Base interactions energy: -503.877 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.062 local terms energy: -268.125983 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -889.485534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.485534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.085534 (E_RNA) where: Base-Base interactions energy: -506.444 where: short stacking energy: -220.985 Base-Backbone interact. energy: 0.243 local terms energy: -233.884049 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -855.150072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.150072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.150072 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -188.377 Base-Backbone interact. energy: 0.876 local terms energy: -248.411916 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: -144.000 (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: 104 Temperature: 1.250000 Total energy: -810.889439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.889439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.489439 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -188.734 Base-Backbone interact. energy: -0.679 local terms energy: -216.127596 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -149.400 (S_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: 104 Temperature: 1.300000 Total energy: -805.936782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.936782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.736782 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.293 local terms energy: -216.606881 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: -151.200 (S_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: 104 Temperature: 1.350000 Total energy: -683.985349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.985349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385349 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -153.658 Base-Backbone interact. energy: -2.415 local terms energy: -197.072770 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1085.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.787949 (E_RNA) where: Base-Base interactions energy: -639.079 where: short stacking energy: -266.148 Base-Backbone interact. energy: -1.072 local terms energy: -295.636841 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: -149.400 (S_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: 105 Temperature: 0.950000 Total energy: -1044.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.735090 (E_RNA) where: Base-Base interactions energy: -591.403 where: short stacking energy: -252.266 Base-Backbone interact. energy: -0.726 local terms energy: -302.606124 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1030.105406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.105406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.305406 (E_RNA) where: Base-Base interactions energy: -607.629 where: short stacking energy: -248.079 Base-Backbone interact. energy: -1.552 local terms energy: -275.124581 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -974.965120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.965120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.765120 (E_RNA) where: Base-Base interactions energy: -560.812 where: short stacking energy: -240.235 Base-Backbone interact. energy: -0.584 local terms energy: -262.369087 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -924.733981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.733981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.533981 (E_RNA) where: Base-Base interactions energy: -522.461 where: short stacking energy: -229.564 Base-Backbone interact. energy: -0.767 local terms energy: -250.305851 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -896.882357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.882357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.282357 (E_RNA) where: Base-Base interactions energy: -520.955 where: short stacking energy: -210.394 Base-Backbone interact. energy: -0.395 local terms energy: -227.933046 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -869.984081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.984081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.784081 (E_RNA) where: Base-Base interactions energy: -474.129 where: short stacking energy: -216.806 Base-Backbone interact. energy: -0.895 local terms energy: -243.759571 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -841.504208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.504208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.304208 (E_RNA) where: Base-Base interactions energy: -466.576 where: short stacking energy: -195.748 Base-Backbone interact. energy: 0.468 local terms energy: -224.195630 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -820.622048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.622048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.622048 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -194.489 Base-Backbone interact. energy: -0.884 local terms energy: -232.538666 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -144.000 (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: 105 Temperature: 1.350000 Total energy: -708.734598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.734598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734598 (E_RNA) where: Base-Base interactions energy: -364.886 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.720 local terms energy: -226.128739 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -117.000 (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: 106 Temperature: 0.900000 Total energy: -1105.602348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.602348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.202348 (E_RNA) where: Base-Base interactions energy: -661.805 where: short stacking energy: -278.292 Base-Backbone interact. energy: -1.497 local terms energy: -292.900143 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: -149.400 (S_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: 106 Temperature: 0.950000 Total energy: -1022.057681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.057681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.657681 (E_RNA) where: Base-Base interactions energy: -585.183 where: short stacking energy: -259.356 Base-Backbone interact. energy: -1.134 local terms energy: -286.340434 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1033.338574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.338574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.938574 (E_RNA) where: Base-Base interactions energy: -597.637 where: short stacking energy: -257.421 Base-Backbone interact. energy: -0.931 local terms energy: -285.370571 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -974.387845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.387845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.987845 (E_RNA) where: Base-Base interactions energy: -553.688 where: short stacking energy: -239.680 Base-Backbone interact. energy: -0.672 local terms energy: -270.627214 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -950.112428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.112428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712428 (E_RNA) where: Base-Base interactions energy: -550.830 where: short stacking energy: -241.352 Base-Backbone interact. energy: 0.044 local terms energy: -249.926316 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -911.431656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.431656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.231656 (E_RNA) where: Base-Base interactions energy: -525.424 where: short stacking energy: -218.820 Base-Backbone interact. energy: -1.483 local terms energy: -233.324310 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -862.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.805179 (E_RNA) where: Base-Base interactions energy: -472.149 where: short stacking energy: -196.046 Base-Backbone interact. energy: -0.703 local terms energy: -239.953704 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -856.691258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.091258 (E_RNA) where: Base-Base interactions energy: -465.307 where: short stacking energy: -202.906 Base-Backbone interact. energy: -0.324 local terms energy: -243.460039 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -147.600 (S_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: 106 Temperature: 1.300000 Total energy: -800.769337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.769337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.569337 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -181.134 Base-Backbone interact. energy: -0.243 local terms energy: -208.791617 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: -151.200 (S_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: 106 Temperature: 1.350000 Total energy: -709.535294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.535294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935294 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.336 local terms energy: -198.369230 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1098.271234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.271234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.071234 (E_RNA) where: Base-Base interactions energy: -642.406 where: short stacking energy: -279.833 Base-Backbone interact. energy: 0.563 local terms energy: -305.227585 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -81.276 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1046.092374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.092374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.292374 (E_RNA) where: Base-Base interactions energy: -595.037 where: short stacking energy: -254.637 Base-Backbone interact. energy: -1.369 local terms energy: -303.885466 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -145.800 (S_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: 107 Temperature: 1.000000 Total energy: -1000.657355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.457355 (E_RNA) where: Base-Base interactions energy: -561.663 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.101 local terms energy: -287.693895 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -966.300333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.300333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.900333 (E_RNA) where: Base-Base interactions energy: -544.610 where: short stacking energy: -222.141 Base-Backbone interact. energy: -1.426 local terms energy: -270.865211 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -943.876075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.876075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.276075 (E_RNA) where: Base-Base interactions energy: -542.574 where: short stacking energy: -210.307 Base-Backbone interact. energy: -2.366 local terms energy: -251.336377 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -926.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.978997 (E_RNA) where: Base-Base interactions energy: -518.449 where: short stacking energy: -209.426 Base-Backbone interact. energy: -1.832 local terms energy: -254.698009 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -903.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.082213 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -199.915 Base-Backbone interact. energy: -2.051 local terms energy: -228.868061 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -854.733232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.733232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.533232 (E_RNA) where: Base-Base interactions energy: -481.371 where: short stacking energy: -206.801 Base-Backbone interact. energy: -2.304 local terms energy: -219.858179 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -812.771183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.771183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.371183 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.989 local terms energy: -223.306856 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: -149.400 (S_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: 107 Temperature: 1.350000 Total energy: -687.098762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.098762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298762 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -150.248 Base-Backbone interact. energy: -2.215 local terms energy: -201.462748 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1104.133425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.133425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.733425 (E_RNA) where: Base-Base interactions energy: -667.161 where: short stacking energy: -271.261 Base-Backbone interact. energy: -0.558 local terms energy: -287.014459 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: -149.400 (S_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: 108 Temperature: 0.950000 Total energy: -1052.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.422039 (E_RNA) where: Base-Base interactions energy: -627.725 where: short stacking energy: -250.181 Base-Backbone interact. energy: -0.216 local terms energy: -275.481907 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -996.216915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.216915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.816915 (E_RNA) where: Base-Base interactions energy: -571.495 where: short stacking energy: -244.968 Base-Backbone interact. energy: -1.142 local terms energy: -274.179264 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: -149.400 (S_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: 108 Temperature: 1.050000 Total energy: -986.843951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.843951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.443951 (E_RNA) where: Base-Base interactions energy: -560.322 where: short stacking energy: -245.659 Base-Backbone interact. energy: -0.454 local terms energy: -276.667659 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -954.535397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.535397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.335397 (E_RNA) where: Base-Base interactions energy: -540.716 where: short stacking energy: -205.648 Base-Backbone interact. energy: -0.329 local terms energy: -262.290786 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -932.476114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.476114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.276114 (E_RNA) where: Base-Base interactions energy: -524.845 where: short stacking energy: -227.232 Base-Backbone interact. energy: -0.040 local terms energy: -256.391015 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -882.077757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.077757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.677757 (E_RNA) where: Base-Base interactions energy: -497.386 where: short stacking energy: -204.413 Base-Backbone interact. energy: -0.689 local terms energy: -234.603593 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -844.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.334410 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -203.480 Base-Backbone interact. energy: 0.567 local terms energy: -226.821851 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: -149.400 (S_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: 108 Temperature: 1.300000 Total energy: -821.067843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.067843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.667843 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -187.634 Base-Backbone interact. energy: -0.326 local terms energy: -226.896012 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: -149.400 (S_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: 108 Temperature: 1.350000 Total energy: -718.824301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.824301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024301 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.551 local terms energy: -193.038304 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1107.628567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.628567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.228567 (E_RNA) where: Base-Base interactions energy: -650.616 where: short stacking energy: -277.458 Base-Backbone interact. energy: -0.495 local terms energy: -307.117526 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: -149.400 (S_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: 109 Temperature: 0.950000 Total energy: -1066.133596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.133596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.333596 (E_RNA) where: Base-Base interactions energy: -640.602 where: short stacking energy: -265.576 Base-Backbone interact. energy: -1.032 local terms energy: -278.699634 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1021.267891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.267891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.667891 (E_RNA) where: Base-Base interactions energy: -586.821 where: short stacking energy: -251.603 Base-Backbone interact. energy: -2.527 local terms energy: -284.320523 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -958.519671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.519671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.119671 (E_RNA) where: Base-Base interactions energy: -552.450 where: short stacking energy: -239.791 Base-Backbone interact. energy: -1.667 local terms energy: -255.002345 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -970.317080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.317080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.917080 (E_RNA) where: Base-Base interactions energy: -556.801 where: short stacking energy: -238.157 Base-Backbone interact. energy: -1.106 local terms energy: -263.009898 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -932.682628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.682628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.482628 (E_RNA) where: Base-Base interactions energy: -516.299 where: short stacking energy: -238.063 Base-Backbone interact. energy: -1.395 local terms energy: -263.788197 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -855.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.155046 (E_RNA) where: Base-Base interactions energy: -470.721 where: short stacking energy: -185.290 Base-Backbone interact. energy: -1.700 local terms energy: -233.733859 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -845.908633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.908633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.508633 (E_RNA) where: Base-Base interactions energy: -456.876 where: short stacking energy: -192.985 Base-Backbone interact. energy: -0.183 local terms energy: -239.449641 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: -149.400 (S_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: 109 Temperature: 1.300000 Total energy: -815.052487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.052487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.252487 (E_RNA) where: Base-Base interactions energy: -454.811 where: short stacking energy: -183.039 Base-Backbone interact. energy: -0.770 local terms energy: -213.671332 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: -145.800 (S_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: 109 Temperature: 1.350000 Total energy: -707.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038546 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -160.279 Base-Backbone interact. energy: -1.144 local terms energy: -193.273933 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1075.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.223998 (E_RNA) where: Base-Base interactions energy: -624.620 where: short stacking energy: -260.373 Base-Backbone interact. energy: -2.095 local terms energy: -299.508765 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1083.820332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.820332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.220332 (E_RNA) where: Base-Base interactions energy: -644.365 where: short stacking energy: -263.984 Base-Backbone interact. energy: 0.569 local terms energy: -292.424826 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -82.579 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1013.574536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.574536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.374536 (E_RNA) where: Base-Base interactions energy: -563.307 where: short stacking energy: -252.818 Base-Backbone interact. energy: 0.266 local terms energy: -299.333611 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -151.200 (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: 110 Temperature: 1.050000 Total energy: -990.295277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.295277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.495277 (E_RNA) where: Base-Base interactions energy: -578.142 where: short stacking energy: -244.787 Base-Backbone interact. energy: -0.619 local terms energy: -265.734587 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -145.800 (S_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: -970.142201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.142201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.342201 (E_RNA) where: Base-Base interactions energy: -540.367 where: short stacking energy: -222.225 Base-Backbone interact. energy: -0.408 local terms energy: -283.567542 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -939.013682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.013682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.413682 (E_RNA) where: Base-Base interactions energy: -521.425 where: short stacking energy: -225.331 Base-Backbone interact. energy: -0.200 local terms energy: -269.788503 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -861.843405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.843405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.643405 (E_RNA) where: Base-Base interactions energy: -471.552 where: short stacking energy: -196.044 Base-Backbone interact. energy: 0.154 local terms energy: -239.244928 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -847.003471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.003471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.403471 (E_RNA) where: Base-Base interactions energy: -460.219 where: short stacking energy: -196.325 Base-Backbone interact. energy: 0.261 local terms energy: -239.445041 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: -147.600 (S_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: 110 Temperature: 1.300000 Total energy: -820.932023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.932023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.932023 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -185.177 Base-Backbone interact. energy: 1.961 local terms energy: -231.699037 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: -144.000 (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: 110 Temperature: 1.350000 Total energy: -721.358739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.358739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158739 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.680 local terms energy: -196.835997 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1081.938081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.938081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.538081 (E_RNA) where: Base-Base interactions energy: -633.079 where: short stacking energy: -265.898 Base-Backbone interact. energy: -2.500 local terms energy: -296.958343 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1088.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.226720 (E_RNA) where: Base-Base interactions energy: -637.957 where: short stacking energy: -280.945 Base-Backbone interact. energy: -0.869 local terms energy: -300.400500 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -86.121 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1015.719662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.719662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.319662 (E_RNA) where: Base-Base interactions energy: -571.813 where: short stacking energy: -257.591 Base-Backbone interact. energy: -1.689 local terms energy: -292.817830 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -986.909238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.909238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.509238 (E_RNA) where: Base-Base interactions energy: -568.568 where: short stacking energy: -238.626 Base-Backbone interact. energy: 0.188 local terms energy: -269.128927 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -949.700349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.700349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.300349 (E_RNA) where: Base-Base interactions energy: -543.787 where: short stacking energy: -205.374 Base-Backbone interact. energy: -0.720 local terms energy: -255.793376 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -923.009739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.009739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.809739 (E_RNA) where: Base-Base interactions energy: -524.457 where: short stacking energy: -211.622 Base-Backbone interact. energy: -1.765 local terms energy: -245.587670 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: -151.200 (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: 111 Temperature: 1.200000 Total energy: -862.191700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.191700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.391700 (E_RNA) where: Base-Base interactions energy: -486.033 where: short stacking energy: -216.210 Base-Backbone interact. energy: -1.424 local terms energy: -228.934260 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -845.027744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.027744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.427744 (E_RNA) where: Base-Base interactions energy: -473.059 where: short stacking energy: -189.647 Base-Backbone interact. energy: 2.417 local terms energy: -226.785911 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: -147.600 (S_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: 111 Temperature: 1.300000 Total energy: -845.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.039902 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -195.498 Base-Backbone interact. energy: -1.626 local terms energy: -239.905522 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: -149.400 (S_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: 111 Temperature: 1.350000 Total energy: -754.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.028504 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.447 local terms energy: -199.150844 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1126.021873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.021873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.821873 (E_RNA) where: Base-Base interactions energy: -666.870 where: short stacking energy: -285.040 Base-Backbone interact. energy: -0.686 local terms energy: -307.265580 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -81.419 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1034.586320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.586320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.986320 (E_RNA) where: Base-Base interactions energy: -598.040 where: short stacking energy: -252.660 Base-Backbone interact. energy: 2.726 local terms energy: -291.672032 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1017.835012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.835012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.635012 (E_RNA) where: Base-Base interactions energy: -592.983 where: short stacking energy: -248.332 Base-Backbone interact. energy: -1.911 local terms energy: -271.741619 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -970.856431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.856431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.456431 (E_RNA) where: Base-Base interactions energy: -550.978 where: short stacking energy: -249.116 Base-Backbone interact. energy: -1.188 local terms energy: -269.290212 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -955.555494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.555494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.355494 (E_RNA) where: Base-Base interactions energy: -563.605 where: short stacking energy: -234.777 Base-Backbone interact. energy: -1.755 local terms energy: -238.995481 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -897.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.724715 (E_RNA) where: Base-Base interactions energy: -509.216 where: short stacking energy: -204.111 Base-Backbone interact. energy: -1.328 local terms energy: -236.181042 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: -151.200 (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: 112 Temperature: 1.200000 Total energy: -878.850726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.850726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.650726 (E_RNA) where: Base-Base interactions energy: -488.713 where: short stacking energy: -211.735 Base-Backbone interact. energy: 0.383 local terms energy: -248.320558 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -813.906115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.906115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.506115 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -180.178 Base-Backbone interact. energy: -1.022 local terms energy: -228.707869 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: -149.400 (S_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: 112 Temperature: 1.300000 Total energy: -813.073975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.073975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.673975 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -178.384 Base-Backbone interact. energy: -1.604 local terms energy: -208.817274 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -149.400 (S_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: 112 Temperature: 1.350000 Total energy: -788.895247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.895247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.295247 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.012 local terms energy: -224.698899 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1109.804071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.804071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.404071 (E_RNA) where: Base-Base interactions energy: -668.904 where: short stacking energy: -275.816 Base-Backbone interact. energy: -0.240 local terms energy: -291.259872 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -82.293 Dist. restrs. and SS energy: -149.400 (S_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: 113 Temperature: 0.950000 Total energy: -1039.294600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.294600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.894600 (E_RNA) where: Base-Base interactions energy: -606.461 where: short stacking energy: -254.356 Base-Backbone interact. energy: -1.332 local terms energy: -282.101917 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1022.562051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.562051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.362051 (E_RNA) where: Base-Base interactions energy: -590.443 where: short stacking energy: -252.031 Base-Backbone interact. energy: -0.658 local terms energy: -280.261336 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -991.108248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.108248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.708248 (E_RNA) where: Base-Base interactions energy: -556.125 where: short stacking energy: -234.315 Base-Backbone interact. energy: 4.754 local terms energy: -290.337144 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -956.318251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.318251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.118251 (E_RNA) where: Base-Base interactions energy: -553.163 where: short stacking energy: -235.760 Base-Backbone interact. energy: -1.572 local terms energy: -250.383065 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -945.025419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.025419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.625419 (E_RNA) where: Base-Base interactions energy: -535.029 where: short stacking energy: -223.298 Base-Backbone interact. energy: 7.296 local terms energy: -267.891978 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -863.497110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.497110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.097110 (E_RNA) where: Base-Base interactions energy: -483.896 where: short stacking energy: -207.625 Base-Backbone interact. energy: -0.018 local terms energy: -230.182765 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -828.953717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.953717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.553717 (E_RNA) where: Base-Base interactions energy: -458.583 where: short stacking energy: -199.347 Base-Backbone interact. energy: -0.728 local terms energy: -220.243379 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: -149.400 (S_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: 113 Temperature: 1.300000 Total energy: -800.143006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.143006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.343006 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -189.112 Base-Backbone interact. energy: 1.708 local terms energy: -213.263483 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: -145.800 (S_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: 113 Temperature: 1.350000 Total energy: -792.536171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.536171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.536171 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.715 local terms energy: -203.744519 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: -144.000 (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: 114 Temperature: 0.900000 Total energy: -1110.742624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.742624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.542624 (E_RNA) where: Base-Base interactions energy: -659.220 where: short stacking energy: -282.557 Base-Backbone interact. energy: -2.074 local terms energy: -298.249058 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1039.124952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.124952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.524952 (E_RNA) where: Base-Base interactions energy: -609.788 where: short stacking energy: -267.437 Base-Backbone interact. energy: -1.123 local terms energy: -280.613629 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1008.743607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.743607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.143607 (E_RNA) where: Base-Base interactions energy: -586.681 where: short stacking energy: -260.788 Base-Backbone interact. energy: -0.968 local terms energy: -273.493840 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -74.458 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -961.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.327173 (E_RNA) where: Base-Base interactions energy: -546.910 where: short stacking energy: -250.935 Base-Backbone interact. energy: -0.346 local terms energy: -268.071167 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -946.663744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.663744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.063744 (E_RNA) where: Base-Base interactions energy: -539.638 where: short stacking energy: -248.960 Base-Backbone interact. energy: -1.030 local terms energy: -258.395352 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -905.938432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.938432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.538432 (E_RNA) where: Base-Base interactions energy: -518.310 where: short stacking energy: -214.847 Base-Backbone interact. energy: 2.207 local terms energy: -240.434995 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -896.433377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.433377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.833377 (E_RNA) where: Base-Base interactions energy: -502.714 where: short stacking energy: -227.577 Base-Backbone interact. energy: -1.506 local terms energy: -244.613387 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: -147.600 (S_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: 114 Temperature: 1.250000 Total energy: -830.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.616621 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -181.223 Base-Backbone interact. energy: -1.472 local terms energy: -229.933811 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: -147.600 (S_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: 114 Temperature: 1.300000 Total energy: -795.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.547488 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -181.367 Base-Backbone interact. energy: -1.221 local terms energy: -205.798212 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: -151.200 (S_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: 114 Temperature: 1.350000 Total energy: -766.951771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.951771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.351771 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -150.632 Base-Backbone interact. energy: -1.001 local terms energy: -215.190073 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1107.443612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.443612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.243612 (E_RNA) where: Base-Base interactions energy: -656.208 where: short stacking energy: -272.775 Base-Backbone interact. energy: -1.128 local terms energy: -298.907869 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1036.428129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.428129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.228129 (E_RNA) where: Base-Base interactions energy: -592.615 where: short stacking energy: -259.266 Base-Backbone interact. energy: -2.254 local terms energy: -299.359437 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1029.270028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.270028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.070028 (E_RNA) where: Base-Base interactions energy: -594.152 where: short stacking energy: -247.234 Base-Backbone interact. energy: -0.780 local terms energy: -283.138370 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1003.137226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.137226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.737226 (E_RNA) where: Base-Base interactions energy: -584.514 where: short stacking energy: -252.720 Base-Backbone interact. energy: -0.519 local terms energy: -268.703998 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -78.098 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -969.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.241335 (E_RNA) where: Base-Base interactions energy: -556.779 where: short stacking energy: -235.648 Base-Backbone interact. energy: -1.937 local terms energy: -261.525394 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -874.908648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.508648 (E_RNA) where: Base-Base interactions energy: -484.593 where: short stacking energy: -197.750 Base-Backbone interact. energy: -0.489 local terms energy: -240.427065 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -886.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.182963 (E_RNA) where: Base-Base interactions energy: -500.405 where: short stacking energy: -200.240 Base-Backbone interact. energy: -2.790 local terms energy: -231.988389 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -840.276405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.276405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.876405 (E_RNA) where: Base-Base interactions energy: -461.658 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.751 local terms energy: -228.466823 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -149.400 (S_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: 115 Temperature: 1.300000 Total energy: -809.099216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.099216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.699216 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -174.632 Base-Backbone interact. energy: 1.201 local terms energy: -226.337549 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: -149.400 (S_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: 115 Temperature: 1.350000 Total energy: -802.683978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.683978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.683978 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -180.358 Base-Backbone interact. energy: -1.252 local terms energy: -218.108042 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -144.000 (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: 116 Temperature: 0.900000 Total energy: -1111.187853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.187853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.987853 (E_RNA) where: Base-Base interactions energy: -646.389 where: short stacking energy: -278.320 Base-Backbone interact. energy: -1.037 local terms energy: -312.561189 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1041.867350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.867350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.667350 (E_RNA) where: Base-Base interactions energy: -597.756 where: short stacking energy: -258.843 Base-Backbone interact. energy: -2.132 local terms energy: -290.779472 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1025.471057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.471057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.271057 (E_RNA) where: Base-Base interactions energy: -602.338 where: short stacking energy: -257.306 Base-Backbone interact. energy: -1.301 local terms energy: -270.632384 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -987.003117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.003117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.803117 (E_RNA) where: Base-Base interactions energy: -551.079 where: short stacking energy: -239.843 Base-Backbone interact. energy: 2.186 local terms energy: -286.909272 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -947.655126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.655126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.855126 (E_RNA) where: Base-Base interactions energy: -545.427 where: short stacking energy: -220.592 Base-Backbone interact. energy: 0.117 local terms energy: -256.545455 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -893.324827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.324827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.924827 (E_RNA) where: Base-Base interactions energy: -495.107 where: short stacking energy: -203.072 Base-Backbone interact. energy: 0.136 local terms energy: -248.953912 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -882.629700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.629700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.829700 (E_RNA) where: Base-Base interactions energy: -498.680 where: short stacking energy: -210.668 Base-Backbone interact. energy: -0.744 local terms energy: -237.405633 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -815.944293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.944293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.544293 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.838 local terms energy: -231.070286 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: -149.400 (S_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: 116 Temperature: 1.300000 Total energy: -780.081212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.081212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.681212 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -180.999 Base-Backbone interact. energy: -0.567 local terms energy: -197.537273 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: -149.400 (S_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: 116 Temperature: 1.350000 Total energy: -767.380400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.380400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.180400 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.340 local terms energy: -217.750946 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1104.803253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.803253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.403253 (E_RNA) where: Base-Base interactions energy: -654.077 where: short stacking energy: -276.407 Base-Backbone interact. energy: -1.872 local terms energy: -299.453916 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -83.979 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1054.993494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.993494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.193494 (E_RNA) where: Base-Base interactions energy: -610.240 where: short stacking energy: -274.949 Base-Backbone interact. energy: -4.222 local terms energy: -294.730673 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: -145.800 (S_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: 117 Temperature: 1.000000 Total energy: -1022.658320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.658320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.458320 (E_RNA) where: Base-Base interactions energy: -584.228 where: short stacking energy: -244.583 Base-Backbone interact. energy: -0.953 local terms energy: -286.276779 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -966.937106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.937106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.737106 (E_RNA) where: Base-Base interactions energy: -551.019 where: short stacking energy: -223.896 Base-Backbone interact. energy: 0.086 local terms energy: -264.803664 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -952.553331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.553331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.953331 (E_RNA) where: Base-Base interactions energy: -543.158 where: short stacking energy: -225.089 Base-Backbone interact. energy: -0.375 local terms energy: -261.420093 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -896.303847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.303847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.903847 (E_RNA) where: Base-Base interactions energy: -503.575 where: short stacking energy: -222.945 Base-Backbone interact. energy: -1.045 local terms energy: -242.283825 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -888.759311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.759311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.759311 (E_RNA) where: Base-Base interactions energy: -496.304 where: short stacking energy: -236.761 Base-Backbone interact. energy: -0.729 local terms energy: -247.725949 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: -144.000 (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: 117 Temperature: 1.250000 Total energy: -831.544543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.544543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.944543 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -183.317 Base-Backbone interact. energy: -1.638 local terms energy: -229.030604 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: -147.600 (S_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: 117 Temperature: 1.300000 Total energy: -811.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.149822 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -196.558 Base-Backbone interact. energy: -1.504 local terms energy: -222.219870 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -790.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.556128 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -168.714 Base-Backbone interact. energy: 0.588 local terms energy: -214.331209 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1129.208348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.208348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.008348 (E_RNA) where: Base-Base interactions energy: -666.124 where: short stacking energy: -297.312 Base-Backbone interact. energy: -1.318 local terms energy: -310.565764 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1035.480036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.480036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.680036 (E_RNA) where: Base-Base interactions energy: -606.236 where: short stacking energy: -260.799 Base-Backbone interact. energy: -0.448 local terms energy: -282.995964 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1021.140831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.540831 (E_RNA) where: Base-Base interactions energy: -574.290 where: short stacking energy: -258.031 Base-Backbone interact. energy: -1.126 local terms energy: -298.124740 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1014.419075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.419075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.219075 (E_RNA) where: Base-Base interactions energy: -591.380 where: short stacking energy: -255.804 Base-Backbone interact. energy: -1.257 local terms energy: -270.582572 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -953.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.839983 (E_RNA) where: Base-Base interactions energy: -545.008 where: short stacking energy: -231.647 Base-Backbone interact. energy: -1.117 local terms energy: -257.715203 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -881.092747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.092747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.692747 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -177.213 Base-Backbone interact. energy: 1.772 local terms energy: -239.771273 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -871.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.869304 (E_RNA) where: Base-Base interactions energy: -465.289 where: short stacking energy: -193.711 Base-Backbone interact. energy: -0.417 local terms energy: -256.163545 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -818.134060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.134060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.934060 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -187.238 Base-Backbone interact. energy: -0.823 local terms energy: -218.329243 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -817.885265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.885265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.085265 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -191.341 Base-Backbone interact. energy: 0.287 local terms energy: -233.944949 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: -145.800 (S_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: 118 Temperature: 1.350000 Total energy: -797.975211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.975211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.375211 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.101 local terms energy: -214.511826 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1110.286572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.286572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.086572 (E_RNA) where: Base-Base interactions energy: -652.627 where: short stacking energy: -273.788 Base-Backbone interact. energy: -0.331 local terms energy: -306.128536 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -85.961 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1017.912416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.912416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.512416 (E_RNA) where: Base-Base interactions energy: -594.800 where: short stacking energy: -265.093 Base-Backbone interact. energy: 0.517 local terms energy: -274.229585 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1005.867522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.867522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.667522 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -239.926 Base-Backbone interact. energy: -0.774 local terms energy: -275.962198 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: -151.200 (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: 119 Temperature: 1.050000 Total energy: -958.355023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.355023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.555023 (E_RNA) where: Base-Base interactions energy: -528.679 where: short stacking energy: -230.611 Base-Backbone interact. energy: -0.632 local terms energy: -283.243297 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: -145.800 (S_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: 119 Temperature: 1.100000 Total energy: -940.638935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.638935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.238935 (E_RNA) where: Base-Base interactions energy: -549.058 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.737 local terms energy: -241.443312 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -892.860785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.860785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.060785 (E_RNA) where: Base-Base interactions energy: -504.840 where: short stacking energy: -206.256 Base-Backbone interact. energy: -1.076 local terms energy: -241.144974 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -888.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.436794 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -212.556 Base-Backbone interact. energy: -0.545 local terms energy: -256.986008 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: -144.000 (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: 119 Temperature: 1.250000 Total energy: -859.212845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.212845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.412845 (E_RNA) where: Base-Base interactions energy: -500.762 where: short stacking energy: -219.242 Base-Backbone interact. energy: 0.481 local terms energy: -213.131528 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: -145.800 (S_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: 119 Temperature: 1.300000 Total energy: -790.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.479624 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -178.112 Base-Backbone interact. energy: 1.060 local terms energy: -202.281177 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: -147.600 (S_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: 119 Temperature: 1.350000 Total energy: -780.988450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.988450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.788450 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -189.108 Base-Backbone interact. energy: -0.545 local terms energy: -197.811582 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1107.812711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.812711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.612711 (E_RNA) where: Base-Base interactions energy: -652.302 where: short stacking energy: -271.213 Base-Backbone interact. energy: -0.433 local terms energy: -303.877935 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1022.424751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.424751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.024751 (E_RNA) where: Base-Base interactions energy: -595.424 where: short stacking energy: -258.779 Base-Backbone interact. energy: -1.654 local terms energy: -275.946875 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1007.883889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.883889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.683889 (E_RNA) where: Base-Base interactions energy: -573.648 where: short stacking energy: -256.871 Base-Backbone interact. energy: -1.230 local terms energy: -281.805579 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: -151.200 (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: 120 Temperature: 1.050000 Total energy: -1000.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.123864 (E_RNA) where: Base-Base interactions energy: -571.106 where: short stacking energy: -246.819 Base-Backbone interact. energy: 3.606 local terms energy: -283.624460 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -969.573046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.573046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.373046 (E_RNA) where: Base-Base interactions energy: -559.448 where: short stacking energy: -223.935 Base-Backbone interact. energy: -0.437 local terms energy: -258.487881 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -872.906244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.906244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106244 (E_RNA) where: Base-Base interactions energy: -489.346 where: short stacking energy: -201.088 Base-Backbone interact. energy: 0.855 local terms energy: -238.614748 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: -145.800 (S_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: 120 Temperature: 1.200000 Total energy: -839.912487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.912487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.312487 (E_RNA) where: Base-Base interactions energy: -467.595 where: short stacking energy: -195.341 Base-Backbone interact. energy: -1.822 local terms energy: -222.894941 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -808.552535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.552535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.352535 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -181.290 Base-Backbone interact. energy: -1.620 local terms energy: -219.846137 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -807.695870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.695870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895870 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.395 local terms energy: -238.532822 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: -145.800 (S_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: 120 Temperature: 1.350000 Total energy: -794.335853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.335853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.935853 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -171.233 Base-Backbone interact. energy: 0.010 local terms energy: -222.838455 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1106.972649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.972649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.772649 (E_RNA) where: Base-Base interactions energy: -658.849 where: short stacking energy: -279.868 Base-Backbone interact. energy: -0.520 local terms energy: -296.404239 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1023.140072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.140072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.940072 (E_RNA) where: Base-Base interactions energy: -577.727 where: short stacking energy: -253.838 Base-Backbone interact. energy: -0.225 local terms energy: -293.987908 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1005.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.028034 (E_RNA) where: Base-Base interactions energy: -580.528 where: short stacking energy: -256.582 Base-Backbone interact. energy: -1.107 local terms energy: -272.393534 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1018.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.046226 (E_RNA) where: Base-Base interactions energy: -610.428 where: short stacking energy: -244.257 Base-Backbone interact. energy: -1.408 local terms energy: -255.210642 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -70.199 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -940.992999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.992999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.592999 (E_RNA) where: Base-Base interactions energy: -529.597 where: short stacking energy: -219.562 Base-Backbone interact. energy: -1.572 local terms energy: -260.424317 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -900.499588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.499588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.899588 (E_RNA) where: Base-Base interactions energy: -509.348 where: short stacking energy: -207.825 Base-Backbone interact. energy: -0.071 local terms energy: -243.480445 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: -147.600 (S_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: 121 Temperature: 1.200000 Total energy: -857.686284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.686284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.486284 (E_RNA) where: Base-Base interactions energy: -462.953 where: short stacking energy: -195.130 Base-Backbone interact. energy: -2.344 local terms energy: -241.189168 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -851.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.704736 (E_RNA) where: Base-Base interactions energy: -464.540 where: short stacking energy: -190.057 Base-Backbone interact. energy: -2.003 local terms energy: -235.162290 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: -149.400 (S_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: 121 Temperature: 1.300000 Total energy: -825.863538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.863538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.463538 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.018 local terms energy: -230.619214 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: -149.400 (S_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: 121 Temperature: 1.350000 Total energy: -771.394530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.394530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.594530 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.598 local terms energy: -217.325252 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1114.871397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.871397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.671397 (E_RNA) where: Base-Base interactions energy: -655.537 where: short stacking energy: -275.882 Base-Backbone interact. energy: -0.259 local terms energy: -307.874904 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -89.004 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1033.830942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.830942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.230942 (E_RNA) where: Base-Base interactions energy: -605.510 where: short stacking energy: -254.046 Base-Backbone interact. energy: -0.231 local terms energy: -280.490539 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -77.014 Dist. restrs. and SS energy: -147.600 (S_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: 122 Temperature: 1.000000 Total energy: -1030.474493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.474493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.274493 (E_RNA) where: Base-Base interactions energy: -613.161 where: short stacking energy: -246.970 Base-Backbone interact. energy: 0.674 local terms energy: -266.787381 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -959.424252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.424252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.024252 (E_RNA) where: Base-Base interactions energy: -564.049 where: short stacking energy: -235.134 Base-Backbone interact. energy: 0.126 local terms energy: -246.101852 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -921.112851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.112851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.512851 (E_RNA) where: Base-Base interactions energy: -528.079 where: short stacking energy: -227.858 Base-Backbone interact. energy: -0.242 local terms energy: -245.192364 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -917.119030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.119030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.519030 (E_RNA) where: Base-Base interactions energy: -521.438 where: short stacking energy: -207.887 Base-Backbone interact. energy: 0.598 local terms energy: -248.678924 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -882.894428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.894428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.894428 (E_RNA) where: Base-Base interactions energy: -502.190 where: short stacking energy: -221.429 Base-Backbone interact. energy: -0.980 local terms energy: -235.724999 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: -144.000 (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: 122 Temperature: 1.250000 Total energy: -809.277540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.277540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.677540 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -173.894 Base-Backbone interact. energy: -2.179 local terms energy: -225.316096 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -147.600 (S_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: 122 Temperature: 1.300000 Total energy: -818.981536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.981536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.181536 (E_RNA) where: Base-Base interactions energy: -445.975 where: short stacking energy: -196.627 Base-Backbone interact. energy: -0.427 local terms energy: -226.779373 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: -145.800 (S_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: 122 Temperature: 1.350000 Total energy: -788.827632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.827632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.627632 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -179.769 Base-Backbone interact. energy: -1.084 local terms energy: -191.117621 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1110.523147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.523147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.123147 (E_RNA) where: Base-Base interactions energy: -662.627 where: short stacking energy: -288.028 Base-Backbone interact. energy: -0.659 local terms energy: -297.837329 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: -149.400 (S_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: 123 Temperature: 0.950000 Total energy: -1020.633486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.633486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.233486 (E_RNA) where: Base-Base interactions energy: -588.422 where: short stacking energy: -254.851 Base-Backbone interact. energy: -2.192 local terms energy: -280.619137 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1022.731557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.731557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.531557 (E_RNA) where: Base-Base interactions energy: -586.892 where: short stacking energy: -251.134 Base-Backbone interact. energy: -1.276 local terms energy: -283.363048 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -76.713 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -981.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.390693 (E_RNA) where: Base-Base interactions energy: -553.175 where: short stacking energy: -229.903 Base-Backbone interact. energy: 1.461 local terms energy: -280.677633 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -920.292351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.892351 (E_RNA) where: Base-Base interactions energy: -519.478 where: short stacking energy: -222.258 Base-Backbone interact. energy: 1.978 local terms energy: -253.392280 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -929.704698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.304698 (E_RNA) where: Base-Base interactions energy: -532.235 where: short stacking energy: -219.319 Base-Backbone interact. energy: -0.651 local terms energy: -247.418543 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -864.435550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.435550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.835550 (E_RNA) where: Base-Base interactions energy: -470.165 where: short stacking energy: -201.891 Base-Backbone interact. energy: -1.930 local terms energy: -244.739980 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: -147.600 (S_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: 123 Temperature: 1.250000 Total energy: -805.420238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.420238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.620238 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -178.675 Base-Backbone interact. energy: 3.564 local terms energy: -213.067845 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: -145.800 (S_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: 123 Temperature: 1.300000 Total energy: -823.114431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.114431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.714431 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.471 local terms energy: -238.599042 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: -140.400 (S_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: 123 Temperature: 1.350000 Total energy: -804.836506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.836506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.236506 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.745 local terms energy: -236.981844 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1113.629616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.629616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.429616 (E_RNA) where: Base-Base interactions energy: -656.631 where: short stacking energy: -283.565 Base-Backbone interact. energy: -0.704 local terms energy: -305.094826 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -86.786 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1032.292633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.892633 (E_RNA) where: Base-Base interactions energy: -617.721 where: short stacking energy: -252.421 Base-Backbone interact. energy: -0.264 local terms energy: -264.907267 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -998.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.062242 (E_RNA) where: Base-Base interactions energy: -565.977 where: short stacking energy: -239.218 Base-Backbone interact. energy: -1.326 local terms energy: -279.758482 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -989.079603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.479603 (E_RNA) where: Base-Base interactions energy: -565.831 where: short stacking energy: -245.469 Base-Backbone interact. energy: -1.107 local terms energy: -274.541784 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -934.910528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.910528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.510528 (E_RNA) where: Base-Base interactions energy: -536.859 where: short stacking energy: -216.845 Base-Backbone interact. energy: -0.263 local terms energy: -248.388502 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -904.010842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.010842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.610842 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -204.485 Base-Backbone interact. energy: -0.264 local terms energy: -250.942233 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -888.684280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.684280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.284280 (E_RNA) where: Base-Base interactions energy: -495.179 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.638 local terms energy: -243.467549 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -856.620116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.620116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.020116 (E_RNA) where: Base-Base interactions energy: -486.245 where: short stacking energy: -191.781 Base-Backbone interact. energy: 0.097 local terms energy: -222.871814 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: -147.600 (S_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: 124 Temperature: 1.300000 Total energy: -874.418202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.418202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.818202 (E_RNA) where: Base-Base interactions energy: -497.578 where: short stacking energy: -193.819 Base-Backbone interact. energy: 0.055 local terms energy: -229.295435 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: -147.600 (S_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: 124 Temperature: 1.350000 Total energy: -826.476233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.476233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.076233 (E_RNA) where: Base-Base interactions energy: -454.381 where: short stacking energy: -185.756 Base-Backbone interact. energy: 2.530 local terms energy: -225.225793 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1099.300778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.300778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.100778 (E_RNA) where: Base-Base interactions energy: -641.584 where: short stacking energy: -287.938 Base-Backbone interact. energy: -1.600 local terms energy: -304.916917 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1066.139641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.139641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.939641 (E_RNA) where: Base-Base interactions energy: -627.029 where: short stacking energy: -268.000 Base-Backbone interact. energy: -2.181 local terms energy: -285.729580 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -990.656762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.656762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.056762 (E_RNA) where: Base-Base interactions energy: -559.395 where: short stacking energy: -248.185 Base-Backbone interact. energy: -2.444 local terms energy: -281.217236 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -956.016461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.016461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.616461 (E_RNA) where: Base-Base interactions energy: -568.128 where: short stacking energy: -226.863 Base-Backbone interact. energy: -0.608 local terms energy: -237.880282 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -940.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.651192 (E_RNA) where: Base-Base interactions energy: -537.781 where: short stacking energy: -226.793 Base-Backbone interact. energy: 5.263 local terms energy: -260.133760 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -858.169099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.969099 (E_RNA) where: Base-Base interactions energy: -468.099 where: short stacking energy: -200.065 Base-Backbone interact. energy: -1.151 local terms energy: -237.718507 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -889.208321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.208321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.008321 (E_RNA) where: Base-Base interactions energy: -494.152 where: short stacking energy: -206.843 Base-Backbone interact. energy: -0.532 local terms energy: -243.324118 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -867.091162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.091162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.091162 (E_RNA) where: Base-Base interactions energy: -495.079 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.219 local terms energy: -227.793205 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: -144.000 (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: 125 Temperature: 1.300000 Total energy: -799.219712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.219712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.019712 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -181.978 Base-Backbone interact. energy: 0.286 local terms energy: -231.131975 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: -142.200 (S_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: 125 Temperature: 1.350000 Total energy: -797.162371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.162371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.762371 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -186.202 Base-Backbone interact. energy: 1.011 local terms energy: -211.495989 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1098.853626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.853626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.653626 (E_RNA) where: Base-Base interactions energy: -658.958 where: short stacking energy: -287.106 Base-Backbone interact. energy: -0.549 local terms energy: -288.146559 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -82.655 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1061.666873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.666873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.266873 (E_RNA) where: Base-Base interactions energy: -611.546 where: short stacking energy: -261.467 Base-Backbone interact. energy: -3.463 local terms energy: -297.257605 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -81.270 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -997.682204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.682204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.482204 (E_RNA) where: Base-Base interactions energy: -571.066 where: short stacking energy: -250.661 Base-Backbone interact. energy: -0.850 local terms energy: -274.567077 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -72.441 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -959.813558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.813558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.413558 (E_RNA) where: Base-Base interactions energy: -545.803 where: short stacking energy: -231.239 Base-Backbone interact. energy: -0.851 local terms energy: -263.759725 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -966.534644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.534644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.134644 (E_RNA) where: Base-Base interactions energy: -548.552 where: short stacking energy: -234.696 Base-Backbone interact. energy: -0.730 local terms energy: -267.852631 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -149.400 (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: 126 Temperature: 1.150000 Total energy: -874.969017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.969017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.569017 (E_RNA) where: Base-Base interactions energy: -481.526 where: short stacking energy: -202.490 Base-Backbone interact. energy: -1.278 local terms energy: -242.765197 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -868.692441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.692441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.292441 (E_RNA) where: Base-Base interactions energy: -488.548 where: short stacking energy: -191.624 Base-Backbone interact. energy: -0.435 local terms energy: -239.309673 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -840.961762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.961762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.561762 (E_RNA) where: Base-Base interactions energy: -475.708 where: short stacking energy: -195.686 Base-Backbone interact. energy: 4.251 local terms energy: -220.105643 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: -149.400 (S_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: 126 Temperature: 1.300000 Total energy: -824.099837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.099837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.699837 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -179.198 Base-Backbone interact. energy: -1.005 local terms energy: -231.371889 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: -149.400 (S_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: 126 Temperature: 1.350000 Total energy: -759.504133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.504133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.104133 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -165.884 Base-Backbone interact. energy: 1.688 local terms energy: -201.118043 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1108.540661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.540661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.340661 (E_RNA) where: Base-Base interactions energy: -656.458 where: short stacking energy: -282.399 Base-Backbone interact. energy: 1.785 local terms energy: -302.667851 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1023.844126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.844126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.044126 (E_RNA) where: Base-Base interactions energy: -585.092 where: short stacking energy: -257.755 Base-Backbone interact. energy: -3.727 local terms energy: -289.226041 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1003.082274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.082274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.482274 (E_RNA) where: Base-Base interactions energy: -589.871 where: short stacking energy: -236.343 Base-Backbone interact. energy: -1.200 local terms energy: -264.411666 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -991.276422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.276422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.076422 (E_RNA) where: Base-Base interactions energy: -579.041 where: short stacking energy: -247.602 Base-Backbone interact. energy: -0.691 local terms energy: -260.345288 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -942.677163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.677163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.477163 (E_RNA) where: Base-Base interactions energy: -542.782 where: short stacking energy: -234.452 Base-Backbone interact. energy: -1.604 local terms energy: -247.091270 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -918.585619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.585619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.985619 (E_RNA) where: Base-Base interactions energy: -521.751 where: short stacking energy: -215.762 Base-Backbone interact. energy: 1.865 local terms energy: -251.099685 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -147.600 (S_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: 127 Temperature: 1.200000 Total energy: -867.656875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.656875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.056875 (E_RNA) where: Base-Base interactions energy: -475.580 where: short stacking energy: -209.938 Base-Backbone interact. energy: -0.851 local terms energy: -243.625326 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -825.730175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.730175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.730175 (E_RNA) where: Base-Base interactions energy: -453.354 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.650 local terms energy: -227.726101 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: -144.000 (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: 127 Temperature: 1.300000 Total energy: -796.529544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.529544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.729544 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -179.970 Base-Backbone interact. energy: 0.088 local terms energy: -223.636278 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -145.800 (S_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: 127 Temperature: 1.350000 Total energy: -787.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.473934 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.533 local terms energy: -236.474568 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1101.395107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.395107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.795107 (E_RNA) where: Base-Base interactions energy: -654.924 where: short stacking energy: -275.504 Base-Backbone interact. energy: -1.461 local terms energy: -297.410183 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: -147.600 (S_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: 128 Temperature: 0.950000 Total energy: -1038.350673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.350673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.150673 (E_RNA) where: Base-Base interactions energy: -611.809 where: short stacking energy: -247.050 Base-Backbone interact. energy: -2.308 local terms energy: -273.033464 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -992.606325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.606325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.206325 (E_RNA) where: Base-Base interactions energy: -561.260 where: short stacking energy: -234.322 Base-Backbone interact. energy: -1.986 local terms energy: -279.959457 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -984.556905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.556905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.156905 (E_RNA) where: Base-Base interactions energy: -560.609 where: short stacking energy: -227.442 Base-Backbone interact. energy: -0.227 local terms energy: -274.320764 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -957.480197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.480197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.280197 (E_RNA) where: Base-Base interactions energy: -564.849 where: short stacking energy: -229.007 Base-Backbone interact. energy: -0.727 local terms energy: -240.704506 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -905.375234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.375234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.975234 (E_RNA) where: Base-Base interactions energy: -521.566 where: short stacking energy: -213.147 Base-Backbone interact. energy: 2.169 local terms energy: -245.577827 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -870.053358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.053358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.853358 (E_RNA) where: Base-Base interactions energy: -481.693 where: short stacking energy: -206.506 Base-Backbone interact. energy: 0.349 local terms energy: -237.509238 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -823.133502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.133502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.533502 (E_RNA) where: Base-Base interactions energy: -450.575 where: short stacking energy: -196.862 Base-Backbone interact. energy: -0.904 local terms energy: -224.054595 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: -147.600 (S_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: 128 Temperature: 1.300000 Total energy: -820.506455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.506455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.906455 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -190.641 Base-Backbone interact. energy: -0.969 local terms energy: -219.605224 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: -147.600 (S_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: 128 Temperature: 1.350000 Total energy: -793.917288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.917288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.917288 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -182.531 Base-Backbone interact. energy: -1.012 local terms energy: -214.093137 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 0.900000 Total energy: -1114.472313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.472313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.072313 (E_RNA) where: Base-Base interactions energy: -661.015 where: short stacking energy: -279.599 Base-Backbone interact. energy: -1.263 local terms energy: -302.794194 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1019.816678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.616678 (E_RNA) where: Base-Base interactions energy: -589.702 where: short stacking energy: -254.497 Base-Backbone interact. energy: -1.544 local terms energy: -277.370417 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1020.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.186091 (E_RNA) where: Base-Base interactions energy: -596.885 where: short stacking energy: -256.573 Base-Backbone interact. energy: -0.402 local terms energy: -275.899682 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -974.660813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.660813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.460813 (E_RNA) where: Base-Base interactions energy: -567.767 where: short stacking energy: -220.698 Base-Backbone interact. energy: -1.340 local terms energy: -254.353525 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -901.497842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.497842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.297842 (E_RNA) where: Base-Base interactions energy: -521.472 where: short stacking energy: -211.967 Base-Backbone interact. energy: -0.118 local terms energy: -228.708155 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -858.023026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.023026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.623026 (E_RNA) where: Base-Base interactions energy: -467.555 where: short stacking energy: -197.841 Base-Backbone interact. energy: 1.220 local terms energy: -242.287435 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -895.050097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.050097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.050097 (E_RNA) where: Base-Base interactions energy: -507.682 where: short stacking energy: -223.564 Base-Backbone interact. energy: -1.257 local terms energy: -242.110914 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 1.250000 Total energy: -826.245853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.245853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.245853 (E_RNA) where: Base-Base interactions energy: -459.213 where: short stacking energy: -197.822 Base-Backbone interact. energy: 3.986 local terms energy: -227.018877 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 1.300000 Total energy: -810.255532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.255532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.255532 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -191.589 Base-Backbone interact. energy: -0.978 local terms energy: -242.942691 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 1.350000 Total energy: -793.846191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.846191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.446191 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -176.653 Base-Backbone interact. energy: -0.179 local terms energy: -204.988267 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1103.699812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.699812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.499812 (E_RNA) where: Base-Base interactions energy: -647.724 where: short stacking energy: -273.001 Base-Backbone interact. energy: -0.179 local terms energy: -304.596867 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1023.816678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.616678 (E_RNA) where: Base-Base interactions energy: -601.258 where: short stacking energy: -255.972 Base-Backbone interact. energy: -0.020 local terms energy: -271.339248 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1023.405940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.405940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.805940 (E_RNA) where: Base-Base interactions energy: -608.227 where: short stacking energy: -260.016 Base-Backbone interact. energy: -0.223 local terms energy: -267.355991 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -963.397049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.397049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.997049 (E_RNA) where: Base-Base interactions energy: -559.865 where: short stacking energy: -237.064 Base-Backbone interact. energy: -0.114 local terms energy: -254.017803 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -928.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.981384 (E_RNA) where: Base-Base interactions energy: -539.609 where: short stacking energy: -189.294 Base-Backbone interact. energy: -2.513 local terms energy: -238.859076 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -866.523823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.523823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.723823 (E_RNA) where: Base-Base interactions energy: -460.485 where: short stacking energy: -206.132 Base-Backbone interact. energy: -1.487 local terms energy: -258.752612 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: -145.800 (S_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: 130 Temperature: 1.200000 Total energy: -858.557857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.557857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.157857 (E_RNA) where: Base-Base interactions energy: -470.940 where: short stacking energy: -189.939 Base-Backbone interact. energy: -0.848 local terms energy: -237.369779 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -823.104053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.104053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.504053 (E_RNA) where: Base-Base interactions energy: -451.194 where: short stacking energy: -195.096 Base-Backbone interact. energy: -1.228 local terms energy: -223.082590 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: -147.600 (S_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: 130 Temperature: 1.300000 Total energy: -825.452054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.452054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.652054 (E_RNA) where: Base-Base interactions energy: -465.109 where: short stacking energy: -187.780 Base-Backbone interact. energy: -1.903 local terms energy: -221.639648 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -136.800 (S_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: 130 Temperature: 1.350000 Total energy: -772.293248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.293248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.493248 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.472 local terms energy: -207.928034 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1118.604330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.604330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.404330 (E_RNA) where: Base-Base interactions energy: -645.891 where: short stacking energy: -288.672 Base-Backbone interact. energy: -0.428 local terms energy: -321.084926 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1052.854451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.854451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.454451 (E_RNA) where: Base-Base interactions energy: -608.397 where: short stacking energy: -260.786 Base-Backbone interact. energy: -1.308 local terms energy: -293.749097 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1007.518881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.518881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.118881 (E_RNA) where: Base-Base interactions energy: -561.537 where: short stacking energy: -246.412 Base-Backbone interact. energy: 0.127 local terms energy: -296.708418 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -67.009 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -971.366192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.366192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.566192 (E_RNA) where: Base-Base interactions energy: -553.911 where: short stacking energy: -238.725 Base-Backbone interact. energy: -0.882 local terms energy: -270.773826 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -923.253238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.453238 (E_RNA) where: Base-Base interactions energy: -531.223 where: short stacking energy: -204.516 Base-Backbone interact. energy: -2.787 local terms energy: -243.443194 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -940.441713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.441713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.841713 (E_RNA) where: Base-Base interactions energy: -560.921 where: short stacking energy: -214.164 Base-Backbone interact. energy: -0.905 local terms energy: -231.015666 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: -147.600 (S_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: 131 Temperature: 1.200000 Total energy: -838.069408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.269408 (E_RNA) where: Base-Base interactions energy: -455.184 where: short stacking energy: -192.127 Base-Backbone interact. energy: 0.172 local terms energy: -237.257208 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -836.471409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.471409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.071409 (E_RNA) where: Base-Base interactions energy: -472.847 where: short stacking energy: -185.556 Base-Backbone interact. energy: -0.125 local terms energy: -214.099319 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: -149.400 (S_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: 131 Temperature: 1.300000 Total energy: -812.944009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.944009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.144009 (E_RNA) where: Base-Base interactions energy: -450.433 where: short stacking energy: -177.856 Base-Backbone interact. energy: 1.407 local terms energy: -227.118442 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: -136.800 (S_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: 131 Temperature: 1.350000 Total energy: -787.507264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.507264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.507264 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -180.331 Base-Backbone interact. energy: -1.864 local terms energy: -206.708799 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1137.953004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.953004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.153004 (E_RNA) where: Base-Base interactions energy: -687.004 where: short stacking energy: -304.340 Base-Backbone interact. energy: -1.135 local terms energy: -304.013955 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -87.130 Dist. restrs. and SS energy: -145.800 (S_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: 132 Temperature: 0.950000 Total energy: -1042.803647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.803647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.403647 (E_RNA) where: Base-Base interactions energy: -612.995 where: short stacking energy: -254.409 Base-Backbone interact. energy: 0.871 local terms energy: -281.279857 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -993.023942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.023942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.423942 (E_RNA) where: Base-Base interactions energy: -570.039 where: short stacking energy: -245.776 Base-Backbone interact. energy: -0.404 local terms energy: -274.980464 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -999.825336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.825336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.425336 (E_RNA) where: Base-Base interactions energy: -568.302 where: short stacking energy: -241.433 Base-Backbone interact. energy: 1.390 local terms energy: -283.512958 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -953.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.046086 (E_RNA) where: Base-Base interactions energy: -526.886 where: short stacking energy: -213.725 Base-Backbone interact. energy: -1.203 local terms energy: -275.957240 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -920.179004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.179004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.979004 (E_RNA) where: Base-Base interactions energy: -529.617 where: short stacking energy: -213.094 Base-Backbone interact. energy: -1.055 local terms energy: -238.307211 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: -151.200 (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: 132 Temperature: 1.200000 Total energy: -859.609912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.609912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.209912 (E_RNA) where: Base-Base interactions energy: -475.371 where: short stacking energy: -200.923 Base-Backbone interact. energy: 2.121 local terms energy: -236.959947 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -826.988868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.988868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.388868 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.657 local terms energy: -249.707502 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: -147.600 (S_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: 132 Temperature: 1.300000 Total energy: -823.225458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.225458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.025458 (E_RNA) where: Base-Base interactions energy: -463.297 where: short stacking energy: -198.018 Base-Backbone interact. energy: -0.272 local terms energy: -208.456009 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: -151.200 (S_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: 132 Temperature: 1.350000 Total energy: -826.205633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.205633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.805633 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -186.446 Base-Backbone interact. energy: 0.663 local terms energy: -230.954369 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1127.437680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.437680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.237680 (E_RNA) where: Base-Base interactions energy: -675.121 where: short stacking energy: -288.850 Base-Backbone interact. energy: -0.628 local terms energy: -300.488301 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -86.966 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1033.479228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.479228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.279228 (E_RNA) where: Base-Base interactions energy: -593.329 where: short stacking energy: -258.186 Base-Backbone interact. energy: -1.736 local terms energy: -287.214381 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -64.335 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1010.845277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.845277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.445277 (E_RNA) where: Base-Base interactions energy: -590.747 where: short stacking energy: -254.285 Base-Backbone interact. energy: -1.254 local terms energy: -269.443554 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -999.405221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.405221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.005221 (E_RNA) where: Base-Base interactions energy: -567.367 where: short stacking energy: -245.725 Base-Backbone interact. energy: -1.555 local terms energy: -281.083375 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -913.246106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.246106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.646106 (E_RNA) where: Base-Base interactions energy: -524.881 where: short stacking energy: -214.966 Base-Backbone interact. energy: -0.422 local terms energy: -240.342848 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -910.623911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.623911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.423911 (E_RNA) where: Base-Base interactions energy: -512.595 where: short stacking energy: -218.334 Base-Backbone interact. energy: -0.511 local terms energy: -246.318381 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: -151.200 (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: 133 Temperature: 1.200000 Total energy: -844.857018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.857018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.457018 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -191.323 Base-Backbone interact. energy: -0.638 local terms energy: -237.017268 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -836.171908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.171908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.571908 (E_RNA) where: Base-Base interactions energy: -464.528 where: short stacking energy: -193.388 Base-Backbone interact. energy: -0.626 local terms energy: -223.418203 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: -147.600 (S_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: 133 Temperature: 1.300000 Total energy: -811.493917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.493917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.493917 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -183.312 Base-Backbone interact. energy: 0.713 local terms energy: -231.294190 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -144.000 (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: 133 Temperature: 1.350000 Total energy: -771.819435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.819435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.419435 (E_RNA) where: Base-Base interactions energy: -400.746 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.956 local terms energy: -220.717724 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1124.466866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.466866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.266866 (E_RNA) where: Base-Base interactions energy: -660.116 where: short stacking energy: -285.909 Base-Backbone interact. energy: 0.578 local terms energy: -313.729204 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -86.853 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1048.528306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.528306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.328306 (E_RNA) where: Base-Base interactions energy: -609.380 where: short stacking energy: -243.566 Base-Backbone interact. energy: -1.277 local terms energy: -286.671833 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1015.836701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.836701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.636701 (E_RNA) where: Base-Base interactions energy: -576.580 where: short stacking energy: -255.623 Base-Backbone interact. energy: -0.011 local terms energy: -288.046089 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -940.604773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.404773 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -226.795 Base-Backbone interact. energy: -0.651 local terms energy: -258.037047 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -905.116682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.116682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.716682 (E_RNA) where: Base-Base interactions energy: -525.691 where: short stacking energy: -220.206 Base-Backbone interact. energy: -1.365 local terms energy: -228.660964 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -864.585710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.585710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.185710 (E_RNA) where: Base-Base interactions energy: -495.085 where: short stacking energy: -198.159 Base-Backbone interact. energy: -1.083 local terms energy: -219.017593 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -856.900150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.900150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.300150 (E_RNA) where: Base-Base interactions energy: -468.419 where: short stacking energy: -209.057 Base-Backbone interact. energy: 0.004 local terms energy: -240.884471 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -865.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.074978 (E_RNA) where: Base-Base interactions energy: -479.667 where: short stacking energy: -204.519 Base-Backbone interact. energy: 5.662 local terms energy: -244.070000 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -147.600 (S_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: 134 Temperature: 1.300000 Total energy: -789.651161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.651161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.851161 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -177.622 Base-Backbone interact. energy: 0.875 local terms energy: -202.286033 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: -145.800 (S_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: 134 Temperature: 1.350000 Total energy: -809.962418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.962418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.962418 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -184.953 Base-Backbone interact. energy: -1.013 local terms energy: -226.160325 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: -144.000 (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: 135 Temperature: 0.900000 Total energy: -1108.019869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.019869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.819869 (E_RNA) where: Base-Base interactions energy: -664.903 where: short stacking energy: -297.330 Base-Backbone interact. energy: -0.983 local terms energy: -290.933608 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1038.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.772614 (E_RNA) where: Base-Base interactions energy: -600.130 where: short stacking energy: -255.159 Base-Backbone interact. energy: -0.925 local terms energy: -287.717922 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1020.193297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.193297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.793297 (E_RNA) where: Base-Base interactions energy: -599.932 where: short stacking energy: -250.840 Base-Backbone interact. energy: 1.507 local terms energy: -272.368588 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -937.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.155450 (E_RNA) where: Base-Base interactions energy: -521.968 where: short stacking energy: -221.885 Base-Backbone interact. energy: -2.113 local terms energy: -264.074992 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -901.319378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.319378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.119378 (E_RNA) where: Base-Base interactions energy: -493.481 where: short stacking energy: -208.708 Base-Backbone interact. energy: -0.500 local terms energy: -256.138162 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -868.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.976626 (E_RNA) where: Base-Base interactions energy: -477.159 where: short stacking energy: -207.865 Base-Backbone interact. energy: 0.218 local terms energy: -244.034896 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -865.195063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.195063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.595063 (E_RNA) where: Base-Base interactions energy: -475.546 where: short stacking energy: -201.687 Base-Backbone interact. energy: -0.383 local terms energy: -241.665794 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -64.186 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -846.308481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.308481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.908481 (E_RNA) where: Base-Base interactions energy: -460.840 where: short stacking energy: -183.445 Base-Backbone interact. energy: -1.689 local terms energy: -234.380332 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: -149.400 (S_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: 135 Temperature: 1.300000 Total energy: -792.750876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.750876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.950876 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -183.661 Base-Backbone interact. energy: 2.288 local terms energy: -226.271021 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: -145.800 (S_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: 135 Temperature: 1.350000 Total energy: -794.865872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.865872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.665872 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -173.145 Base-Backbone interact. energy: 0.895 local terms energy: -188.456778 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1115.831814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.831814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.631814 (E_RNA) where: Base-Base interactions energy: -667.437 where: short stacking energy: -275.459 Base-Backbone interact. energy: -0.381 local terms energy: -296.813858 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1040.844728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.444728 (E_RNA) where: Base-Base interactions energy: -592.395 where: short stacking energy: -259.591 Base-Backbone interact. energy: -0.738 local terms energy: -298.311025 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -962.436252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.436252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.236252 (E_RNA) where: Base-Base interactions energy: -538.338 where: short stacking energy: -245.089 Base-Backbone interact. energy: -2.586 local terms energy: -270.311280 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -981.891955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.891955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.291955 (E_RNA) where: Base-Base interactions energy: -582.817 where: short stacking energy: -236.069 Base-Backbone interact. energy: 3.556 local terms energy: -255.030551 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -925.646131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.646131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.846131 (E_RNA) where: Base-Base interactions energy: -502.128 where: short stacking energy: -211.783 Base-Backbone interact. energy: -1.266 local terms energy: -276.452167 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -899.308944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.308944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.108944 (E_RNA) where: Base-Base interactions energy: -486.400 where: short stacking energy: -209.987 Base-Backbone interact. energy: -0.634 local terms energy: -261.074722 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: -151.200 (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: 136 Temperature: 1.200000 Total energy: -883.979882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.979882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.579882 (E_RNA) where: Base-Base interactions energy: -488.682 where: short stacking energy: -202.477 Base-Backbone interact. energy: -0.895 local terms energy: -245.002170 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -820.750245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.750245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.750245 (E_RNA) where: Base-Base interactions energy: -464.788 where: short stacking energy: -189.435 Base-Backbone interact. energy: -0.224 local terms energy: -211.738078 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: -144.000 (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: 136 Temperature: 1.300000 Total energy: -806.140331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.140331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.540331 (E_RNA) where: Base-Base interactions energy: -450.640 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.987 local terms energy: -206.913415 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: -147.600 (S_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: 136 Temperature: 1.350000 Total energy: -769.021930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.021930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.221930 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -169.999 Base-Backbone interact. energy: 1.488 local terms energy: -203.133224 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1118.139180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.139180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.739180 (E_RNA) where: Base-Base interactions energy: -652.510 where: short stacking energy: -285.886 Base-Backbone interact. energy: -0.932 local terms energy: -315.297372 where: bonds (distance) C4'-P energy: -65.087 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1042.343166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.343166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.743166 (E_RNA) where: Base-Base interactions energy: -592.403 where: short stacking energy: -254.790 Base-Backbone interact. energy: -1.206 local terms energy: -301.134801 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -86.268 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -976.028860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.028860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.628860 (E_RNA) where: Base-Base interactions energy: -544.889 where: short stacking energy: -244.247 Base-Backbone interact. energy: -0.472 local terms energy: -281.267897 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: -149.400 (S_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: 137 Temperature: 1.050000 Total energy: -995.018748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.018748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.418748 (E_RNA) where: Base-Base interactions energy: -583.956 where: short stacking energy: -240.249 Base-Backbone interact. energy: -0.910 local terms energy: -262.553063 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -942.190431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.190431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.790431 (E_RNA) where: Base-Base interactions energy: -540.077 where: short stacking energy: -228.688 Base-Backbone interact. energy: -0.811 local terms energy: -251.902174 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -905.899025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.899025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.499025 (E_RNA) where: Base-Base interactions energy: -501.411 where: short stacking energy: -218.149 Base-Backbone interact. energy: 1.652 local terms energy: -256.740354 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -889.883984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.883984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.483984 (E_RNA) where: Base-Base interactions energy: -482.680 where: short stacking energy: -198.169 Base-Backbone interact. energy: -2.014 local terms energy: -255.789332 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -851.985561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.985561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.585561 (E_RNA) where: Base-Base interactions energy: -469.803 where: short stacking energy: -201.567 Base-Backbone interact. energy: -0.419 local terms energy: -232.364001 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -149.400 (S_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: 137 Temperature: 1.300000 Total energy: -800.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.207131 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -161.065 Base-Backbone interact. energy: 0.588 local terms energy: -228.537321 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: -147.600 (S_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: 137 Temperature: 1.350000 Total energy: -782.950773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.950773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.350773 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.137 local terms energy: -204.708918 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1107.124418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.924418 (E_RNA) where: Base-Base interactions energy: -655.998 where: short stacking energy: -267.404 Base-Backbone interact. energy: -0.855 local terms energy: -299.071130 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1036.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.554136 (E_RNA) where: Base-Base interactions energy: -579.801 where: short stacking energy: -255.551 Base-Backbone interact. energy: -2.067 local terms energy: -305.686047 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -86.930 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1021.600108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.600108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.200108 (E_RNA) where: Base-Base interactions energy: -594.846 where: short stacking energy: -237.140 Base-Backbone interact. energy: -2.042 local terms energy: -275.312419 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -978.149228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.149228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.949228 (E_RNA) where: Base-Base interactions energy: -553.397 where: short stacking energy: -246.644 Base-Backbone interact. energy: -1.571 local terms energy: -271.981258 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -948.568819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.568819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.968819 (E_RNA) where: Base-Base interactions energy: -530.109 where: short stacking energy: -218.504 Base-Backbone interact. energy: 0.327 local terms energy: -271.186923 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -940.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.685170 (E_RNA) where: Base-Base interactions energy: -526.188 where: short stacking energy: -230.613 Base-Backbone interact. energy: -1.145 local terms energy: -269.352390 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: -144.000 (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: 138 Temperature: 1.200000 Total energy: -866.174175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.174175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.774175 (E_RNA) where: Base-Base interactions energy: -473.005 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.590 local terms energy: -243.179492 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -887.215851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.215851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.615851 (E_RNA) where: Base-Base interactions energy: -503.428 where: short stacking energy: -206.064 Base-Backbone interact. energy: -0.972 local terms energy: -235.216725 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: -147.600 (S_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: 138 Temperature: 1.300000 Total energy: -809.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.985426 (E_RNA) where: Base-Base interactions energy: -449.879 where: short stacking energy: -194.307 Base-Backbone interact. energy: -0.672 local terms energy: -211.434944 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -147.600 (S_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: 138 Temperature: 1.350000 Total energy: -798.602682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.602682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.202682 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -184.892 Base-Backbone interact. energy: -0.689 local terms energy: -220.348912 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1125.784049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.784049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.384049 (E_RNA) where: Base-Base interactions energy: -665.564 where: short stacking energy: -274.098 Base-Backbone interact. energy: -0.923 local terms energy: -309.896564 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: -149.400 (S_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: 139 Temperature: 0.950000 Total energy: -1045.972712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.972712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.572712 (E_RNA) where: Base-Base interactions energy: -625.437 where: short stacking energy: -242.448 Base-Backbone interact. energy: 0.131 local terms energy: -271.267277 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1000.192438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.192438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.992438 (E_RNA) where: Base-Base interactions energy: -566.626 where: short stacking energy: -242.684 Base-Backbone interact. energy: -1.149 local terms energy: -281.216881 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -977.789765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.789765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.589765 (E_RNA) where: Base-Base interactions energy: -549.656 where: short stacking energy: -251.852 Base-Backbone interact. energy: 0.089 local terms energy: -277.022748 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -926.452387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.452387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852387 (E_RNA) where: Base-Base interactions energy: -517.059 where: short stacking energy: -229.842 Base-Backbone interact. energy: 0.711 local terms energy: -262.503675 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -921.377593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.377593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.777593 (E_RNA) where: Base-Base interactions energy: -502.584 where: short stacking energy: -219.547 Base-Backbone interact. energy: -0.221 local terms energy: -270.972954 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -875.550330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.750330 (E_RNA) where: Base-Base interactions energy: -480.173 where: short stacking energy: -200.507 Base-Backbone interact. energy: -1.810 local terms energy: -247.767381 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -840.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.829948 (E_RNA) where: Base-Base interactions energy: -463.849 where: short stacking energy: -184.660 Base-Backbone interact. energy: -1.199 local terms energy: -227.782448 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: -147.600 (S_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: 139 Temperature: 1.300000 Total energy: -795.164829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.164829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.164829 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -186.547 Base-Backbone interact. energy: 2.712 local terms energy: -207.923735 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: -144.000 (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: 139 Temperature: 1.350000 Total energy: -783.690990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.690990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.490990 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -184.705 Base-Backbone interact. energy: 0.692 local terms energy: -201.770138 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1112.072062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.072062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.872062 (E_RNA) where: Base-Base interactions energy: -670.218 where: short stacking energy: -271.635 Base-Backbone interact. energy: -0.525 local terms energy: -290.128475 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1030.244327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.244327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.844327 (E_RNA) where: Base-Base interactions energy: -592.052 where: short stacking energy: -245.727 Base-Backbone interact. energy: -1.074 local terms energy: -287.717958 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1000.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.521274 (E_RNA) where: Base-Base interactions energy: -572.775 where: short stacking energy: -236.341 Base-Backbone interact. energy: 0.298 local terms energy: -279.044693 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -980.657967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.657967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.257967 (E_RNA) where: Base-Base interactions energy: -566.541 where: short stacking energy: -250.407 Base-Backbone interact. energy: -0.631 local terms energy: -264.086593 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -913.418707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.418707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.218707 (E_RNA) where: Base-Base interactions energy: -497.301 where: short stacking energy: -221.415 Base-Backbone interact. energy: -0.201 local terms energy: -264.717058 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -873.871893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.871893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.471893 (E_RNA) where: Base-Base interactions energy: -495.290 where: short stacking energy: -216.912 Base-Backbone interact. energy: -0.409 local terms energy: -228.773075 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -883.367402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.367402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.967402 (E_RNA) where: Base-Base interactions energy: -492.439 where: short stacking energy: -213.015 Base-Backbone interact. energy: -1.485 local terms energy: -240.043224 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -847.508019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.508019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.908019 (E_RNA) where: Base-Base interactions energy: -482.823 where: short stacking energy: -192.263 Base-Backbone interact. energy: -0.773 local terms energy: -216.311456 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: -147.600 (S_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: 140 Temperature: 1.300000 Total energy: -793.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.164269 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.878 local terms energy: -222.151422 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: -142.200 (S_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: 140 Temperature: 1.350000 Total energy: -791.050330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.050330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.650330 (E_RNA) where: Base-Base interactions energy: -448.279 where: short stacking energy: -193.194 Base-Backbone interact. energy: -0.509 local terms energy: -192.862228 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1118.751638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.751638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.551638 (E_RNA) where: Base-Base interactions energy: -671.241 where: short stacking energy: -293.209 Base-Backbone interact. energy: -0.211 local terms energy: -296.099479 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1047.749804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.749804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.549804 (E_RNA) where: Base-Base interactions energy: -626.202 where: short stacking energy: -256.266 Base-Backbone interact. energy: -2.133 local terms energy: -268.214747 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1021.709768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.709768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.309768 (E_RNA) where: Base-Base interactions energy: -575.204 where: short stacking energy: -259.871 Base-Backbone interact. energy: -0.292 local terms energy: -296.814250 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -980.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.089254 (E_RNA) where: Base-Base interactions energy: -549.728 where: short stacking energy: -244.148 Base-Backbone interact. energy: 0.024 local terms energy: -281.385574 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -911.977446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.977446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.377446 (E_RNA) where: Base-Base interactions energy: -499.708 where: short stacking energy: -229.512 Base-Backbone interact. energy: -1.260 local terms energy: -263.410017 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -892.144375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.144375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.744375 (E_RNA) where: Base-Base interactions energy: -493.672 where: short stacking energy: -224.029 Base-Backbone interact. energy: -0.621 local terms energy: -248.450798 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -61.750 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -856.549543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.549543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.349543 (E_RNA) where: Base-Base interactions energy: -464.682 where: short stacking energy: -194.274 Base-Backbone interact. energy: -0.534 local terms energy: -240.133279 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -850.634673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.634673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.434673 (E_RNA) where: Base-Base interactions energy: -473.021 where: short stacking energy: -195.232 Base-Backbone interact. energy: 0.301 local terms energy: -226.714959 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -782.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.821674 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -167.087 Base-Backbone interact. energy: -1.363 local terms energy: -205.828717 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: -142.200 (S_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: 141 Temperature: 1.350000 Total energy: -807.605300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.605300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.205300 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -177.031 Base-Backbone interact. energy: -0.921 local terms energy: -220.156948 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1127.868992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.868992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.268992 (E_RNA) where: Base-Base interactions energy: -686.440 where: short stacking energy: -287.518 Base-Backbone interact. energy: -0.230 local terms energy: -293.599143 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -80.149 Dist. restrs. and SS energy: -147.600 (S_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: 142 Temperature: 0.950000 Total energy: -1039.168094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.168094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.968094 (E_RNA) where: Base-Base interactions energy: -593.029 where: short stacking energy: -240.520 Base-Backbone interact. energy: -0.916 local terms energy: -294.022873 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -71.590 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -995.216079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.216079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.016079 (E_RNA) where: Base-Base interactions energy: -577.636 where: short stacking energy: -235.658 Base-Backbone interact. energy: -1.995 local terms energy: -273.385668 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -961.075810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.075810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.075810 (E_RNA) where: Base-Base interactions energy: -543.653 where: short stacking energy: -249.877 Base-Backbone interact. energy: -1.468 local terms energy: -271.954847 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: -144.000 (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: 142 Temperature: 1.100000 Total energy: -929.731305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.731305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.331305 (E_RNA) where: Base-Base interactions energy: -513.413 where: short stacking energy: -230.995 Base-Backbone interact. energy: -2.644 local terms energy: -264.274703 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -914.852635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.852635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.652635 (E_RNA) where: Base-Base interactions energy: -496.617 where: short stacking energy: -206.700 Base-Backbone interact. energy: -0.401 local terms energy: -266.635241 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -857.872115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.872115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.272115 (E_RNA) where: Base-Base interactions energy: -475.986 where: short stacking energy: -213.405 Base-Backbone interact. energy: -1.077 local terms energy: -233.209928 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: -147.600 (S_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: 142 Temperature: 1.250000 Total energy: -809.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.862004 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.734 local terms energy: -227.165400 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: -147.600 (S_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: 142 Temperature: 1.300000 Total energy: -785.033693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.033693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.833693 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.823 local terms energy: -207.789534 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -151.200 (S_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: 142 Temperature: 1.350000 Total energy: -752.332392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.332392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532392 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.312 local terms energy: -197.412045 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1113.900554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.900554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.500554 (E_RNA) where: Base-Base interactions energy: -656.133 where: short stacking energy: -282.420 Base-Backbone interact. energy: 0.004 local terms energy: -308.371184 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: -149.400 (S_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: 143 Temperature: 0.950000 Total energy: -1060.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.152284 (E_RNA) where: Base-Base interactions energy: -629.818 where: short stacking energy: -250.459 Base-Backbone interact. energy: -0.899 local terms energy: -278.434851 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1020.634119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.634119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.234119 (E_RNA) where: Base-Base interactions energy: -574.105 where: short stacking energy: -253.344 Base-Backbone interact. energy: -1.435 local terms energy: -295.693590 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -958.477827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.477827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.077827 (E_RNA) where: Base-Base interactions energy: -544.652 where: short stacking energy: -234.079 Base-Backbone interact. energy: -0.751 local terms energy: -263.674305 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -930.231478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.231478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.631478 (E_RNA) where: Base-Base interactions energy: -510.904 where: short stacking energy: -220.193 Base-Backbone interact. energy: -0.841 local terms energy: -270.886531 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -946.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.989420 (E_RNA) where: Base-Base interactions energy: -533.985 where: short stacking energy: -228.772 Base-Backbone interact. energy: -0.151 local terms energy: -260.853202 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -859.696809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.696809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.296809 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -199.933 Base-Backbone interact. energy: 1.001 local terms energy: -248.041418 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -847.581873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.581873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.381873 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -196.148 Base-Backbone interact. energy: -0.349 local terms energy: -247.374173 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -794.959415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.959415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.159415 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -176.482 Base-Backbone interact. energy: -0.126 local terms energy: -205.582799 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: -145.800 (S_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: 143 Temperature: 1.350000 Total energy: -776.039429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.039429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.439429 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -182.180 Base-Backbone interact. energy: -1.053 local terms energy: -190.580539 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1085.707217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.707217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.307217 (E_RNA) where: Base-Base interactions energy: -653.978 where: short stacking energy: -262.353 Base-Backbone interact. energy: -1.545 local terms energy: -280.784759 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -78.830 Dist. restrs. and SS energy: -149.400 (S_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: 144 Temperature: 0.950000 Total energy: -1045.289004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.289004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.089004 (E_RNA) where: Base-Base interactions energy: -608.879 where: short stacking energy: -253.664 Base-Backbone interact. energy: -1.255 local terms energy: -283.954666 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1013.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.117024 (E_RNA) where: Base-Base interactions energy: -590.358 where: short stacking energy: -238.211 Base-Backbone interact. energy: -1.052 local terms energy: -272.707192 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -960.449533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.449533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.449533 (E_RNA) where: Base-Base interactions energy: -520.899 where: short stacking energy: -223.587 Base-Backbone interact. energy: 0.432 local terms energy: -295.981788 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -144.000 (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: 144 Temperature: 1.100000 Total energy: -940.787913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.187913 (E_RNA) where: Base-Base interactions energy: -526.447 where: short stacking energy: -230.887 Base-Backbone interact. energy: -1.176 local terms energy: -265.565032 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -961.069446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.069446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.669446 (E_RNA) where: Base-Base interactions energy: -538.390 where: short stacking energy: -230.652 Base-Backbone interact. energy: -0.088 local terms energy: -273.190693 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -859.651751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.051751 (E_RNA) where: Base-Base interactions energy: -473.295 where: short stacking energy: -195.885 Base-Backbone interact. energy: 0.559 local terms energy: -239.316188 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: -147.600 (S_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: -805.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.325106 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.742 local terms energy: -212.910192 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: -149.400 (S_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: 144 Temperature: 1.300000 Total energy: -794.995772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.995772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.195772 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -178.375 Base-Backbone interact. energy: -1.049 local terms energy: -208.951781 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: -145.800 (S_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: 144 Temperature: 1.350000 Total energy: -801.206323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.206323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.006323 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -176.490 Base-Backbone interact. energy: 2.003 local terms energy: -203.885856 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1126.650549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.650549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.450549 (E_RNA) where: Base-Base interactions energy: -668.396 where: short stacking energy: -283.305 Base-Backbone interact. energy: -0.945 local terms energy: -306.110253 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -85.315 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1038.282829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.282829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.882829 (E_RNA) where: Base-Base interactions energy: -618.065 where: short stacking energy: -258.346 Base-Backbone interact. energy: 3.695 local terms energy: -274.512833 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1023.146948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.146948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.946948 (E_RNA) where: Base-Base interactions energy: -591.809 where: short stacking energy: -259.333 Base-Backbone interact. energy: 0.845 local terms energy: -280.982482 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -956.896369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.896369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.296369 (E_RNA) where: Base-Base interactions energy: -541.263 where: short stacking energy: -228.051 Base-Backbone interact. energy: -0.556 local terms energy: -267.477392 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -968.191913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.191913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.591913 (E_RNA) where: Base-Base interactions energy: -529.758 where: short stacking energy: -247.386 Base-Backbone interact. energy: -1.173 local terms energy: -289.661287 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -968.748440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.748440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.948440 (E_RNA) where: Base-Base interactions energy: -565.781 where: short stacking energy: -246.480 Base-Backbone interact. energy: -1.460 local terms energy: -255.707410 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -78.905 Dist. restrs. and SS energy: -145.800 (S_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: 145 Temperature: 1.200000 Total energy: -819.347629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.347629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.947629 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -182.708 Base-Backbone interact. energy: 0.574 local terms energy: -235.763518 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -832.606750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.606750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.406750 (E_RNA) where: Base-Base interactions energy: -477.416 where: short stacking energy: -193.048 Base-Backbone interact. energy: 3.128 local terms energy: -216.118362 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: -142.200 (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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -827.610027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.610027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.810027 (E_RNA) where: Base-Base interactions energy: -453.133 where: short stacking energy: -190.182 Base-Backbone interact. energy: -0.051 local terms energy: -228.626237 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: -145.800 (S_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: 145 Temperature: 1.350000 Total energy: -759.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.280704 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.559 local terms energy: -199.281481 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1109.698732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.698732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.298732 (E_RNA) where: Base-Base interactions energy: -655.815 where: short stacking energy: -276.705 Base-Backbone interact. energy: -1.059 local terms energy: -303.424537 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: -149.400 (S_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: 146 Temperature: 0.950000 Total energy: -1041.684279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.684279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.484279 (E_RNA) where: Base-Base interactions energy: -606.871 where: short stacking energy: -253.485 Base-Backbone interact. energy: -1.452 local terms energy: -282.160551 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1023.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.317218 (E_RNA) where: Base-Base interactions energy: -583.869 where: short stacking energy: -250.984 Base-Backbone interact. energy: -1.369 local terms energy: -287.079663 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -950.013274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.013274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.413274 (E_RNA) where: Base-Base interactions energy: -524.936 where: short stacking energy: -233.365 Base-Backbone interact. energy: -0.296 local terms energy: -277.180942 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -968.979523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.979523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.579523 (E_RNA) where: Base-Base interactions energy: -545.791 where: short stacking energy: -246.635 Base-Backbone interact. energy: -0.071 local terms energy: -273.717371 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -912.508799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.508799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.708799 (E_RNA) where: Base-Base interactions energy: -537.673 where: short stacking energy: -199.120 Base-Backbone interact. energy: 1.598 local terms energy: -230.634304 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -145.800 (S_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: 146 Temperature: 1.200000 Total energy: -848.967193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.967193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.367193 (E_RNA) where: Base-Base interactions energy: -482.462 where: short stacking energy: -212.404 Base-Backbone interact. energy: 1.505 local terms energy: -220.410164 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: -147.600 (S_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: 146 Temperature: 1.250000 Total energy: -816.954990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.954990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.354990 (E_RNA) where: Base-Base interactions energy: -463.575 where: short stacking energy: -191.731 Base-Backbone interact. energy: -0.593 local terms energy: -205.187552 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -147.600 (S_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: 146 Temperature: 1.300000 Total energy: -801.977238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.377238 (E_RNA) where: Base-Base interactions energy: -452.871 where: short stacking energy: -192.380 Base-Backbone interact. energy: -0.483 local terms energy: -201.023142 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: -147.600 (S_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: 146 Temperature: 1.350000 Total energy: -766.676434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.676434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276434 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.587 local terms energy: -199.090208 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1109.574885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.574885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.374885 (E_RNA) where: Base-Base interactions energy: -661.995 where: short stacking energy: -288.982 Base-Backbone interact. energy: -1.266 local terms energy: -295.114260 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1047.961371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.961371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.361371 (E_RNA) where: Base-Base interactions energy: -609.466 where: short stacking energy: -239.567 Base-Backbone interact. energy: -1.452 local terms energy: -289.442682 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1023.241736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.241736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.841736 (E_RNA) where: Base-Base interactions energy: -593.149 where: short stacking energy: -252.539 Base-Backbone interact. energy: -0.431 local terms energy: -280.261906 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -973.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.230971 (E_RNA) where: Base-Base interactions energy: -549.254 where: short stacking energy: -236.247 Base-Backbone interact. energy: -2.069 local terms energy: -277.908209 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: -144.000 (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: 147 Temperature: 1.100000 Total energy: -916.120710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.120710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.520710 (E_RNA) where: Base-Base interactions energy: -528.884 where: short stacking energy: -219.506 Base-Backbone interact. energy: 0.395 local terms energy: -240.031616 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -952.211540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.211540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.411540 (E_RNA) where: Base-Base interactions energy: -563.066 where: short stacking energy: -225.938 Base-Backbone interact. energy: 1.045 local terms energy: -244.390933 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: -145.800 (S_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: 147 Temperature: 1.200000 Total energy: -895.671065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.671065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871065 (E_RNA) where: Base-Base interactions energy: -506.818 where: short stacking energy: -204.508 Base-Backbone interact. energy: -0.640 local terms energy: -242.412495 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -848.345710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.345710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.145710 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -187.304 Base-Backbone interact. energy: 1.417 local terms energy: -246.521270 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -807.868137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.868137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.268137 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.706 local terms energy: -234.382452 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -147.600 (S_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: 147 Temperature: 1.350000 Total energy: -778.371063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.371063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.771063 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.151 local terms energy: -216.324277 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1108.017465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.817465 (E_RNA) where: Base-Base interactions energy: -647.811 where: short stacking energy: -285.616 Base-Backbone interact. energy: -1.510 local terms energy: -307.496010 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1051.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.459021 (E_RNA) where: Base-Base interactions energy: -612.137 where: short stacking energy: -242.688 Base-Backbone interact. energy: -2.210 local terms energy: -286.111954 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1022.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.977891 (E_RNA) where: Base-Base interactions energy: -591.842 where: short stacking energy: -264.270 Base-Backbone interact. energy: -0.704 local terms energy: -278.432212 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -973.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.151963 (E_RNA) where: Base-Base interactions energy: -554.621 where: short stacking energy: -232.527 Base-Backbone interact. energy: -0.886 local terms energy: -266.644793 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -993.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.587455 (E_RNA) where: Base-Base interactions energy: -587.466 where: short stacking energy: -235.667 Base-Backbone interact. energy: -1.167 local terms energy: -253.954754 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -892.656227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.656227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.456227 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -202.780 Base-Backbone interact. energy: -0.633 local terms energy: -249.144940 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -869.249396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.249396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.449396 (E_RNA) where: Base-Base interactions energy: -467.554 where: short stacking energy: -180.126 Base-Backbone interact. energy: -2.215 local terms energy: -253.680415 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -842.581675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.581675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.981675 (E_RNA) where: Base-Base interactions energy: -457.318 where: short stacking energy: -198.446 Base-Backbone interact. energy: -0.419 local terms energy: -237.245091 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: -147.600 (S_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: 148 Temperature: 1.300000 Total energy: -846.602350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.602350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.202350 (E_RNA) where: Base-Base interactions energy: -473.235 where: short stacking energy: -189.277 Base-Backbone interact. energy: 0.992 local terms energy: -224.960033 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: -149.400 (S_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: 148 Temperature: 1.350000 Total energy: -777.242632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.242632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.842632 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.977 local terms energy: -226.748414 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1095.864956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.864956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.664956 (E_RNA) where: Base-Base interactions energy: -650.884 where: short stacking energy: -277.856 Base-Backbone interact. energy: -0.752 local terms energy: -293.029127 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1052.757552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.757552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.357552 (E_RNA) where: Base-Base interactions energy: -611.781 where: short stacking energy: -255.178 Base-Backbone interact. energy: -2.480 local terms energy: -289.096828 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1042.581130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.581130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.181130 (E_RNA) where: Base-Base interactions energy: -619.356 where: short stacking energy: -253.025 Base-Backbone interact. energy: -1.551 local terms energy: -272.274286 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -149.400 (S_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: 149 Temperature: 1.050000 Total energy: -1035.804467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.804467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.204467 (E_RNA) where: Base-Base interactions energy: -622.341 where: short stacking energy: -242.604 Base-Backbone interact. energy: 0.335 local terms energy: -266.198693 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -914.448247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.448247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.848247 (E_RNA) where: Base-Base interactions energy: -521.592 where: short stacking energy: -233.883 Base-Backbone interact. energy: -0.505 local terms energy: -244.750429 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -885.774512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.774512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.774512 (E_RNA) where: Base-Base interactions energy: -501.683 where: short stacking energy: -200.066 Base-Backbone interact. energy: -0.699 local terms energy: -239.392690 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: -144.000 (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: 149 Temperature: 1.200000 Total energy: -858.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.941288 (E_RNA) where: Base-Base interactions energy: -471.610 where: short stacking energy: -211.429 Base-Backbone interact. energy: -1.337 local terms energy: -233.993911 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -870.186373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.186373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.986373 (E_RNA) where: Base-Base interactions energy: -479.312 where: short stacking energy: -178.787 Base-Backbone interact. energy: -0.242 local terms energy: -239.432350 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -814.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.942078 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -183.719 Base-Backbone interact. energy: -1.349 local terms energy: -226.846466 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: -147.600 (S_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: 149 Temperature: 1.350000 Total energy: -807.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.603210 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -184.160 Base-Backbone interact. energy: -0.206 local terms energy: -228.848344 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1124.957219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.957219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.757219 (E_RNA) where: Base-Base interactions energy: -665.858 where: short stacking energy: -277.360 Base-Backbone interact. energy: -0.134 local terms energy: -307.766039 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -79.831 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1040.811999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.811999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.211999 (E_RNA) where: Base-Base interactions energy: -594.462 where: short stacking energy: -256.442 Base-Backbone interact. energy: -1.098 local terms energy: -297.652253 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: -147.600 (S_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: -1025.430616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.430616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.630616 (E_RNA) where: Base-Base interactions energy: -602.742 where: short stacking energy: -252.090 Base-Backbone interact. energy: 0.018 local terms energy: -276.906469 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -67.661 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: -145.800 (S_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: 150 Temperature: 1.050000 Total energy: -1001.654853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.654853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.054853 (E_RNA) where: Base-Base interactions energy: -603.177 where: short stacking energy: -234.465 Base-Backbone interact. energy: 0.518 local terms energy: -251.396019 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -922.760008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.760008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.560008 (E_RNA) where: Base-Base interactions energy: -520.929 where: short stacking energy: -224.667 Base-Backbone interact. energy: -0.430 local terms energy: -250.201027 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -904.397954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.397954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.797954 (E_RNA) where: Base-Base interactions energy: -505.287 where: short stacking energy: -217.918 Base-Backbone interact. energy: -3.344 local terms energy: -248.166575 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -848.343106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.343106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.943106 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -186.073 Base-Backbone interact. energy: -0.675 local terms energy: -236.371638 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -839.770768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.770768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.170768 (E_RNA) where: Base-Base interactions energy: -448.373 where: short stacking energy: -187.489 Base-Backbone interact. energy: -0.908 local terms energy: -242.889741 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: -147.600 (S_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: 150 Temperature: 1.300000 Total energy: -807.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.177329 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.589 local terms energy: -225.149310 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: -147.600 (S_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: 150 Temperature: 1.350000 Total energy: -802.555920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.555920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.555920 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -188.664 Base-Backbone interact. energy: -1.988 local terms energy: -214.576131 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: -144.000 (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: 151 Temperature: 0.900000 Total energy: -1115.869973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.869973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.669973 (E_RNA) where: Base-Base interactions energy: -649.462 where: short stacking energy: -281.663 Base-Backbone interact. energy: -0.179 local terms energy: -315.028882 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -87.044 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1029.945411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.945411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.145411 (E_RNA) where: Base-Base interactions energy: -594.780 where: short stacking energy: -251.223 Base-Backbone interact. energy: -0.572 local terms energy: -288.792909 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -81.280 Dist. restrs. and SS energy: -145.800 (S_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: 151 Temperature: 1.000000 Total energy: -1057.472637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.472637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.072637 (E_RNA) where: Base-Base interactions energy: -622.945 where: short stacking energy: -270.369 Base-Backbone interact. energy: -1.270 local terms energy: -283.857543 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: -149.400 (S_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: 151 Temperature: 1.050000 Total energy: -984.938256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.938256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.338256 (E_RNA) where: Base-Base interactions energy: -573.688 where: short stacking energy: -223.934 Base-Backbone interact. energy: -2.268 local terms energy: -261.382703 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -910.553074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.553074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.953074 (E_RNA) where: Base-Base interactions energy: -513.672 where: short stacking energy: -228.650 Base-Backbone interact. energy: -0.808 local terms energy: -248.473063 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -907.974474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.974474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.774474 (E_RNA) where: Base-Base interactions energy: -503.880 where: short stacking energy: -221.835 Base-Backbone interact. energy: -0.579 local terms energy: -252.315259 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -870.433624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.433624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.033624 (E_RNA) where: Base-Base interactions energy: -477.934 where: short stacking energy: -212.032 Base-Backbone interact. energy: 0.502 local terms energy: -243.601332 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -844.241973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.241973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.041973 (E_RNA) where: Base-Base interactions energy: -462.112 where: short stacking energy: -182.722 Base-Backbone interact. energy: -0.024 local terms energy: -230.905932 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -829.452978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.452978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.052978 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -185.633 Base-Backbone interact. energy: -1.142 local terms energy: -228.899025 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -149.400 (S_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: 151 Temperature: 1.350000 Total energy: -783.942634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.942634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.742634 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -169.488 Base-Backbone interact. energy: 0.456 local terms energy: -215.496879 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1119.642847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.642847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.442847 (E_RNA) where: Base-Base interactions energy: -668.055 where: short stacking energy: -285.033 Base-Backbone interact. energy: -0.399 local terms energy: -299.988620 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1007.711271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.711271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.311271 (E_RNA) where: Base-Base interactions energy: -574.528 where: short stacking energy: -244.152 Base-Backbone interact. energy: 0.091 local terms energy: -283.874249 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1038.172334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.172334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.372334 (E_RNA) where: Base-Base interactions energy: -613.488 where: short stacking energy: -257.377 Base-Backbone interact. energy: -1.634 local terms energy: -277.250946 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: -145.800 (S_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: 152 Temperature: 1.050000 Total energy: -1016.516610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.516610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.516610 (E_RNA) where: Base-Base interactions energy: -621.099 where: short stacking energy: -258.557 Base-Backbone interact. energy: 0.284 local terms energy: -251.701101 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -144.000 (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: 152 Temperature: 1.100000 Total energy: -907.457861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.457861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.457861 (E_RNA) where: Base-Base interactions energy: -507.785 where: short stacking energy: -221.891 Base-Backbone interact. energy: 0.348 local terms energy: -256.020227 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: -144.000 (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: 152 Temperature: 1.150000 Total energy: -868.660060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460060 (E_RNA) where: Base-Base interactions energy: -481.147 where: short stacking energy: -204.596 Base-Backbone interact. energy: -2.963 local terms energy: -233.350810 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -898.382164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.382164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.782164 (E_RNA) where: Base-Base interactions energy: -501.001 where: short stacking energy: -205.754 Base-Backbone interact. energy: 1.224 local terms energy: -251.005178 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -852.449914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.449914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.849914 (E_RNA) where: Base-Base interactions energy: -495.841 where: short stacking energy: -208.097 Base-Backbone interact. energy: -0.797 local terms energy: -208.212198 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: -147.600 (S_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: 152 Temperature: 1.300000 Total energy: -799.577253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.577253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.177253 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -182.027 Base-Backbone interact. energy: -2.607 local terms energy: -234.126692 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -149.400 (S_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: 152 Temperature: 1.350000 Total energy: -798.459289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.459289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.459289 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -184.907 Base-Backbone interact. energy: -1.099 local terms energy: -206.368305 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: -144.000 (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: 153 Temperature: 0.900000 Total energy: -1125.360344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.360344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.160344 (E_RNA) where: Base-Base interactions energy: -665.566 where: short stacking energy: -285.311 Base-Backbone interact. energy: -0.516 local terms energy: -308.079231 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: -151.200 (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: 153 Temperature: 0.950000 Total energy: -1045.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.498601 (E_RNA) where: Base-Base interactions energy: -613.677 where: short stacking energy: -249.197 Base-Backbone interact. energy: -3.543 local terms energy: -280.277795 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1023.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.327279 (E_RNA) where: Base-Base interactions energy: -597.800 where: short stacking energy: -270.176 Base-Backbone interact. energy: -1.400 local terms energy: -275.127507 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: -149.400 (S_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: 153 Temperature: 1.050000 Total energy: -1009.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.612870 (E_RNA) where: Base-Base interactions energy: -596.613 where: short stacking energy: -238.511 Base-Backbone interact. energy: 1.709 local terms energy: -266.709454 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -939.619485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.619485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.419485 (E_RNA) where: Base-Base interactions energy: -524.621 where: short stacking energy: -226.402 Base-Backbone interact. energy: -0.524 local terms energy: -263.274459 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -924.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.001583 (E_RNA) where: Base-Base interactions energy: -518.333 where: short stacking energy: -218.349 Base-Backbone interact. energy: 1.773 local terms energy: -256.442247 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -846.233242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.433242 (E_RNA) where: Base-Base interactions energy: -468.796 where: short stacking energy: -190.356 Base-Backbone interact. energy: 2.623 local terms energy: -234.260708 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -825.424208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.424208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.624208 (E_RNA) where: Base-Base interactions energy: -456.313 where: short stacking energy: -199.002 Base-Backbone interact. energy: 2.313 local terms energy: -225.624306 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -145.800 (S_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: 153 Temperature: 1.300000 Total energy: -822.367688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.967688 (E_RNA) where: Base-Base interactions energy: -460.712 where: short stacking energy: -199.126 Base-Backbone interact. energy: 0.269 local terms energy: -212.525404 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: -149.400 (S_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: 153 Temperature: 1.350000 Total energy: -781.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.572878 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -175.559 Base-Backbone interact. energy: 1.948 local terms energy: -223.872186 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1115.929420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.929420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.529420 (E_RNA) where: Base-Base interactions energy: -662.692 where: short stacking energy: -276.965 Base-Backbone interact. energy: -1.144 local terms energy: -302.693691 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: -149.400 (S_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: -1066.309149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.309149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.509149 (E_RNA) where: Base-Base interactions energy: -637.678 where: short stacking energy: -249.061 Base-Backbone interact. energy: -2.777 local terms energy: -280.054142 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -76.144 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1033.651453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.651453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.051453 (E_RNA) where: Base-Base interactions energy: -590.339 where: short stacking energy: -244.881 Base-Backbone interact. energy: -0.313 local terms energy: -295.399144 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -980.119908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.119908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.719908 (E_RNA) where: Base-Base interactions energy: -576.932 where: short stacking energy: -232.382 Base-Backbone interact. energy: -1.015 local terms energy: -252.772487 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -931.576024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.576024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.976024 (E_RNA) where: Base-Base interactions energy: -515.598 where: short stacking energy: -221.813 Base-Backbone interact. energy: -0.180 local terms energy: -268.197409 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -930.420427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.420427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.620427 (E_RNA) where: Base-Base interactions energy: -529.593 where: short stacking energy: -213.054 Base-Backbone interact. energy: -0.616 local terms energy: -254.411524 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: -145.800 (S_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: 154 Temperature: 1.200000 Total energy: -844.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.310693 (E_RNA) where: Base-Base interactions energy: -454.852 where: short stacking energy: -182.109 Base-Backbone interact. energy: -2.092 local terms energy: -238.366287 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -819.979182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.979182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.379182 (E_RNA) where: Base-Base interactions energy: -451.089 where: short stacking energy: -184.827 Base-Backbone interact. energy: -1.195 local terms energy: -220.095792 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -147.600 (S_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: 154 Temperature: 1.300000 Total energy: -810.488810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.088810 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -170.348 Base-Backbone interact. energy: -1.632 local terms energy: -220.567339 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: -149.400 (S_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: 154 Temperature: 1.350000 Total energy: -778.593320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.593320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.593320 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -163.858 Base-Backbone interact. energy: -2.601 local terms energy: -211.533123 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: -144.000 (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: 155 Temperature: 0.900000 Total energy: -1101.347236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.347236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.147236 (E_RNA) where: Base-Base interactions energy: -646.749 where: short stacking energy: -278.089 Base-Backbone interact. energy: -0.231 local terms energy: -303.166766 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -86.544 Dist. restrs. and SS energy: -151.200 (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: 155 Temperature: 0.950000 Total energy: -1060.138296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.138296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.738296 (E_RNA) where: Base-Base interactions energy: -639.822 where: short stacking energy: -263.709 Base-Backbone interact. energy: 0.013 local terms energy: -270.929093 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1019.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.006859 (E_RNA) where: Base-Base interactions energy: -571.846 where: short stacking energy: -247.927 Base-Backbone interact. energy: -0.444 local terms energy: -295.716858 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1019.114727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.114727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.914727 (E_RNA) where: Base-Base interactions energy: -599.341 where: short stacking energy: -254.840 Base-Backbone interact. energy: 0.596 local terms energy: -269.169245 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -937.157200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.157200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.957200 (E_RNA) where: Base-Base interactions energy: -531.545 where: short stacking energy: -236.878 Base-Backbone interact. energy: 2.912 local terms energy: -257.323488 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -69.396 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -891.914623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.914623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.514623 (E_RNA) where: Base-Base interactions energy: -494.425 where: short stacking energy: -217.777 Base-Backbone interact. energy: -1.859 local terms energy: -246.231149 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -836.958879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.958879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.358879 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -180.791 Base-Backbone interact. energy: -0.332 local terms energy: -244.518339 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: -147.600 (S_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: -824.853635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.853635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.253635 (E_RNA) where: Base-Base interactions energy: -447.576 where: short stacking energy: -175.138 Base-Backbone interact. energy: 0.333 local terms energy: -230.010498 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: -147.600 (S_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: 155 Temperature: 1.300000 Total energy: -801.639150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.639150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.439150 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -176.633 Base-Backbone interact. energy: -1.286 local terms energy: -215.458410 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: -151.200 (S_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: 155 Temperature: 1.350000 Total energy: -769.086943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.086943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.686943 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.413 local terms energy: -194.383477 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1092.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.266998 (E_RNA) where: Base-Base interactions energy: -640.719 where: short stacking energy: -279.082 Base-Backbone interact. energy: -0.685 local terms energy: -301.862693 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -78.261 Dist. restrs. and SS energy: -149.400 (S_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: 156 Temperature: 0.950000 Total energy: -1088.445632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.445632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.245632 (E_RNA) where: Base-Base interactions energy: -643.579 where: short stacking energy: -261.631 Base-Backbone interact. energy: -0.514 local terms energy: -302.152103 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1043.950277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.950277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.550277 (E_RNA) where: Base-Base interactions energy: -634.930 where: short stacking energy: -254.767 Base-Backbone interact. energy: -2.705 local terms energy: -256.915035 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1006.212381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.212381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.812381 (E_RNA) where: Base-Base interactions energy: -574.813 where: short stacking energy: -250.339 Base-Backbone interact. energy: -0.613 local terms energy: -281.386289 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -922.484194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.484194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.084194 (E_RNA) where: Base-Base interactions energy: -490.291 where: short stacking energy: -228.049 Base-Backbone interact. energy: -0.694 local terms energy: -282.099320 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -920.346943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.346943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.146943 (E_RNA) where: Base-Base interactions energy: -527.432 where: short stacking energy: -229.973 Base-Backbone interact. energy: -0.799 local terms energy: -240.915646 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -854.309661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.309661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.909661 (E_RNA) where: Base-Base interactions energy: -470.242 where: short stacking energy: -199.803 Base-Backbone interact. energy: 2.735 local terms energy: -237.402659 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -813.437793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.437793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.037793 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.510 local terms energy: -246.710697 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -149.400 (S_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: 156 Temperature: 1.300000 Total energy: -831.072042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.072042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.672042 (E_RNA) where: Base-Base interactions energy: -461.117 where: short stacking energy: -192.324 Base-Backbone interact. energy: 0.736 local terms energy: -221.290916 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: -149.400 (S_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: 156 Temperature: 1.350000 Total energy: -758.565837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.565837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.565837 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.748 local terms energy: -187.409066 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: -144.000 (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: 157 Temperature: 0.900000 Total energy: -1122.528932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.528932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.128932 (E_RNA) where: Base-Base interactions energy: -668.228 where: short stacking energy: -293.575 Base-Backbone interact. energy: -0.494 local terms energy: -304.406069 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: -149.400 (S_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: 157 Temperature: 0.950000 Total energy: -1057.787681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.787681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.387681 (E_RNA) where: Base-Base interactions energy: -624.218 where: short stacking energy: -247.890 Base-Backbone interact. energy: -2.763 local terms energy: -281.406928 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1013.192963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.192963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.992963 (E_RNA) where: Base-Base interactions energy: -581.385 where: short stacking energy: -237.786 Base-Backbone interact. energy: -0.824 local terms energy: -279.783667 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -991.593072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.593072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.193072 (E_RNA) where: Base-Base interactions energy: -583.026 where: short stacking energy: -245.589 Base-Backbone interact. energy: -0.313 local terms energy: -258.854638 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -927.144992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.144992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.344992 (E_RNA) where: Base-Base interactions energy: -508.874 where: short stacking energy: -207.736 Base-Backbone interact. energy: -1.254 local terms energy: -271.216290 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -895.469768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.469768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.269768 (E_RNA) where: Base-Base interactions energy: -490.477 where: short stacking energy: -223.772 Base-Backbone interact. energy: 0.173 local terms energy: -253.965912 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -868.079822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.079822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.279822 (E_RNA) where: Base-Base interactions energy: -468.134 where: short stacking energy: -189.551 Base-Backbone interact. energy: -0.796 local terms energy: -253.350204 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -806.235709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.235709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.035709 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -190.077 Base-Backbone interact. energy: -1.114 local terms energy: -207.541967 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -819.593973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.593973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.993973 (E_RNA) where: Base-Base interactions energy: -457.534 where: short stacking energy: -186.158 Base-Backbone interact. energy: -0.429 local terms energy: -214.031047 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -147.600 (S_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: 157 Temperature: 1.350000 Total energy: -762.393725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993725 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -159.581 Base-Backbone interact. energy: 2.797 local terms energy: -201.998305 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1135.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.382428 (E_RNA) where: Base-Base interactions energy: -679.307 where: short stacking energy: -284.359 Base-Backbone interact. energy: -0.967 local terms energy: -306.107825 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -84.929 Dist. restrs. and SS energy: -149.400 (S_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: 158 Temperature: 0.950000 Total energy: -1064.251103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.251103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.051103 (E_RNA) where: Base-Base interactions energy: -632.119 where: short stacking energy: -242.885 Base-Backbone interact. energy: -2.228 local terms energy: -278.703963 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -67.999 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1055.267850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.267850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.067850 (E_RNA) where: Base-Base interactions energy: -607.635 where: short stacking energy: -247.565 Base-Backbone interact. energy: -1.105 local terms energy: -295.327409 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -988.560102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.560102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.360102 (E_RNA) where: Base-Base interactions energy: -560.885 where: short stacking energy: -252.013 Base-Backbone interact. energy: -1.363 local terms energy: -284.111899 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -923.909207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.909207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.509207 (E_RNA) where: Base-Base interactions energy: -513.190 where: short stacking energy: -223.746 Base-Backbone interact. energy: -1.456 local terms energy: -259.864002 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -897.086386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.086386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.086386 (E_RNA) where: Base-Base interactions energy: -508.913 where: short stacking energy: -212.113 Base-Backbone interact. energy: -0.220 local terms energy: -243.952832 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: -144.000 (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: 158 Temperature: 1.200000 Total energy: -919.325009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.725009 (E_RNA) where: Base-Base interactions energy: -535.075 where: short stacking energy: -221.721 Base-Backbone interact. energy: -0.717 local terms energy: -235.933628 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -808.798455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.798455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.398455 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -181.453 Base-Backbone interact. energy: -0.964 local terms energy: -216.356209 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: -149.400 (S_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: 158 Temperature: 1.300000 Total energy: -838.201867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.201867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.601867 (E_RNA) where: Base-Base interactions energy: -464.676 where: short stacking energy: -195.763 Base-Backbone interact. energy: 2.387 local terms energy: -228.312635 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: -147.600 (S_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: 158 Temperature: 1.350000 Total energy: -720.748279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.748279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948279 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -155.370 Base-Backbone interact. energy: 0.397 local terms energy: -200.381035 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1115.186918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.186918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.986918 (E_RNA) where: Base-Base interactions energy: -653.129 where: short stacking energy: -265.179 Base-Backbone interact. energy: -0.778 local terms energy: -310.080397 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -91.465 Dist. restrs. and SS energy: -151.200 (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: 159 Temperature: 0.950000 Total energy: -1063.126347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.126347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.726347 (E_RNA) where: Base-Base interactions energy: -628.947 where: short stacking energy: -262.338 Base-Backbone interact. energy: -0.480 local terms energy: -284.299852 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1027.864772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.864772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.664772 (E_RNA) where: Base-Base interactions energy: -604.987 where: short stacking energy: -249.461 Base-Backbone interact. energy: -2.938 local terms energy: -268.740435 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -972.290302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.290302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.090302 (E_RNA) where: Base-Base interactions energy: -545.212 where: short stacking energy: -226.001 Base-Backbone interact. energy: -1.009 local terms energy: -274.869934 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -76.767 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -918.062968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.062968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.462968 (E_RNA) where: Base-Base interactions energy: -510.239 where: short stacking energy: -223.378 Base-Backbone interact. energy: -1.246 local terms energy: -258.978124 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -891.267856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.267856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.667856 (E_RNA) where: Base-Base interactions energy: -498.958 where: short stacking energy: -205.923 Base-Backbone interact. energy: 0.980 local terms energy: -245.689614 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: -147.600 (S_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: 159 Temperature: 1.200000 Total energy: -884.508861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.508861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.108861 (E_RNA) where: Base-Base interactions energy: -498.641 where: short stacking energy: -208.848 Base-Backbone interact. energy: -0.590 local terms energy: -235.877388 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -816.152605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.152605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.152605 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -192.934 Base-Backbone interact. energy: 0.877 local terms energy: -231.464877 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: -144.000 (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: 159 Temperature: 1.300000 Total energy: -816.643629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.643629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.443629 (E_RNA) where: Base-Base interactions energy: -453.788 where: short stacking energy: -190.058 Base-Backbone interact. energy: -1.690 local terms energy: -218.965841 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: -142.200 (S_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: 159 Temperature: 1.350000 Total energy: -739.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416702 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -154.805 Base-Backbone interact. energy: 1.594 local terms energy: -185.123595 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1089.562954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.562954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.362954 (E_RNA) where: Base-Base interactions energy: -636.547 where: short stacking energy: -277.114 Base-Backbone interact. energy: 1.405 local terms energy: -303.220510 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: -151.200 (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: 160 Temperature: 0.950000 Total energy: -1032.118016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.118016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.918016 (E_RNA) where: Base-Base interactions energy: -596.450 where: short stacking energy: -242.417 Base-Backbone interact. energy: -0.369 local terms energy: -284.098952 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -71.562 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1013.671570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.271570 (E_RNA) where: Base-Base interactions energy: -562.614 where: short stacking energy: -243.237 Base-Backbone interact. energy: -0.382 local terms energy: -301.275453 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -149.400 (S_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: 160 Temperature: 1.050000 Total energy: -1008.808826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.808826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.608826 (E_RNA) where: Base-Base interactions energy: -603.966 where: short stacking energy: -223.610 Base-Backbone interact. energy: 1.393 local terms energy: -255.036408 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -945.595653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.595653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.995653 (E_RNA) where: Base-Base interactions energy: -523.181 where: short stacking energy: -231.310 Base-Backbone interact. energy: 0.115 local terms energy: -274.930372 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -932.248987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.248987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.848987 (E_RNA) where: Base-Base interactions energy: -526.109 where: short stacking energy: -227.240 Base-Backbone interact. energy: -1.598 local terms energy: -255.141883 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -887.737995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.737995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.137995 (E_RNA) where: Base-Base interactions energy: -489.436 where: short stacking energy: -214.735 Base-Backbone interact. energy: 0.378 local terms energy: -251.079908 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -62.224 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -793.776224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.776224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.976224 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.703 local terms energy: -207.347699 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: -145.800 (S_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: 160 Temperature: 1.300000 Total energy: -799.375954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.375954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.975954 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -161.635 Base-Backbone interact. energy: -1.702 local terms energy: -234.127995 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -149.400 (S_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: 160 Temperature: 1.350000 Total energy: -782.687578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.687578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.087578 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -162.258 Base-Backbone interact. energy: -2.064 local terms energy: -220.182881 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1112.260126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.260126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.060126 (E_RNA) where: Base-Base interactions energy: -650.353 where: short stacking energy: -283.990 Base-Backbone interact. energy: -0.021 local terms energy: -310.686836 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -83.397 Dist. restrs. and SS energy: -151.200 (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: 161 Temperature: 0.950000 Total energy: -1057.046188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.046188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.646188 (E_RNA) where: Base-Base interactions energy: -618.084 where: short stacking energy: -240.284 Base-Backbone interact. energy: -1.649 local terms energy: -287.913405 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1009.153766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.153766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.353766 (E_RNA) where: Base-Base interactions energy: -584.817 where: short stacking energy: -242.740 Base-Backbone interact. energy: -0.424 local terms energy: -278.112575 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: -145.800 (S_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: 161 Temperature: 1.050000 Total energy: -996.302879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.302879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.702879 (E_RNA) where: Base-Base interactions energy: -584.198 where: short stacking energy: -242.696 Base-Backbone interact. energy: -1.430 local terms energy: -263.074541 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -937.975328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.975328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.175328 (E_RNA) where: Base-Base interactions energy: -535.197 where: short stacking energy: -224.409 Base-Backbone interact. energy: -0.830 local terms energy: -256.148856 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -890.764000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.764000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.964000 (E_RNA) where: Base-Base interactions energy: -493.996 where: short stacking energy: -212.637 Base-Backbone interact. energy: -1.265 local terms energy: -249.703084 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -857.036541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.036541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.636541 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -186.003 Base-Backbone interact. energy: -0.738 local terms energy: -239.675328 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -858.532600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.532600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.732600 (E_RNA) where: Base-Base interactions energy: -475.988 where: short stacking energy: -202.731 Base-Backbone interact. energy: -1.172 local terms energy: -235.572430 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: -145.800 (S_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: 161 Temperature: 1.300000 Total energy: -783.397983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.397983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.997983 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -179.353 Base-Backbone interact. energy: 1.351 local terms energy: -207.711499 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: -149.400 (S_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: 161 Temperature: 1.350000 Total energy: -792.348320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.348320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.148320 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -183.305 Base-Backbone interact. energy: 2.361 local terms energy: -211.673448 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1099.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.385692 (E_RNA) where: Base-Base interactions energy: -644.270 where: short stacking energy: -264.045 Base-Backbone interact. energy: 0.009 local terms energy: -304.125061 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: -151.200 (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: 162 Temperature: 0.950000 Total energy: -1050.470761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.470761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.870761 (E_RNA) where: Base-Base interactions energy: -620.403 where: short stacking energy: -259.699 Base-Backbone interact. energy: -0.358 local terms energy: -282.109565 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -147.600 (S_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: 162 Temperature: 1.000000 Total energy: -1014.724734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.724734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.324734 (E_RNA) where: Base-Base interactions energy: -581.184 where: short stacking energy: -245.879 Base-Backbone interact. energy: -0.817 local terms energy: -283.324210 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -968.073060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.073060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.473060 (E_RNA) where: Base-Base interactions energy: -544.171 where: short stacking energy: -213.137 Base-Backbone interact. energy: -1.169 local terms energy: -275.132529 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: -147.600 (S_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: 162 Temperature: 1.100000 Total energy: -941.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.111140 (E_RNA) where: Base-Base interactions energy: -525.703 where: short stacking energy: -234.853 Base-Backbone interact. energy: -0.757 local terms energy: -265.650539 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -875.138194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.138194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.338194 (E_RNA) where: Base-Base interactions energy: -491.420 where: short stacking energy: -203.332 Base-Backbone interact. energy: 2.682 local terms energy: -240.600500 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -846.999568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.999568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.399568 (E_RNA) where: Base-Base interactions energy: -485.184 where: short stacking energy: -201.421 Base-Backbone interact. energy: -1.058 local terms energy: -213.157234 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -147.600 (S_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: -821.966280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.966280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.366280 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -173.515 Base-Backbone interact. energy: -1.815 local terms energy: -232.164771 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: -147.600 (S_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: 162 Temperature: 1.300000 Total energy: -805.686642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.686642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.286642 (E_RNA) where: Base-Base interactions energy: -459.070 where: short stacking energy: -186.015 Base-Backbone interact. energy: 1.566 local terms energy: -207.782960 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -140.400 (S_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: 162 Temperature: 1.350000 Total energy: -776.861117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.861117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.861117 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -181.090 Base-Backbone interact. energy: 4.760 local terms energy: -213.734028 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: -144.000 (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: 163 Temperature: 0.900000 Total energy: -1098.723822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.723822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.523822 (E_RNA) where: Base-Base interactions energy: -642.241 where: short stacking energy: -267.423 Base-Backbone interact. energy: 0.275 local terms energy: -305.557786 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -83.075 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1031.688961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.688961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.288961 (E_RNA) where: Base-Base interactions energy: -615.649 where: short stacking energy: -246.126 Base-Backbone interact. energy: -0.620 local terms energy: -266.020200 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1066.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.396820 (E_RNA) where: Base-Base interactions energy: -638.170 where: short stacking energy: -263.198 Base-Backbone interact. energy: -0.839 local terms energy: -276.387208 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -978.806629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.806629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.206629 (E_RNA) where: Base-Base interactions energy: -552.956 where: short stacking energy: -230.612 Base-Backbone interact. energy: -0.444 local terms energy: -277.806114 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: -147.600 (S_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: 163 Temperature: 1.100000 Total energy: -935.088139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.088139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.888139 (E_RNA) where: Base-Base interactions energy: -546.454 where: short stacking energy: -213.843 Base-Backbone interact. energy: -0.275 local terms energy: -237.159135 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -885.809582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.809582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.209582 (E_RNA) where: Base-Base interactions energy: -479.480 where: short stacking energy: -204.335 Base-Backbone interact. energy: -1.605 local terms energy: -257.124413 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -854.030133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.030133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.230133 (E_RNA) where: Base-Base interactions energy: -475.286 where: short stacking energy: -208.055 Base-Backbone interact. energy: 0.102 local terms energy: -233.046062 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -821.528049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.528049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.928049 (E_RNA) where: Base-Base interactions energy: -458.808 where: short stacking energy: -189.327 Base-Backbone interact. energy: 6.053 local terms energy: -221.173030 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: -147.600 (S_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: -792.109081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.109081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.309081 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -186.498 Base-Backbone interact. energy: -1.854 local terms energy: -223.422069 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -145.800 (S_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: 163 Temperature: 1.350000 Total energy: -797.684102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.684102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.884102 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -175.949 Base-Backbone interact. energy: 0.657 local terms energy: -216.864831 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1129.827813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.827813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.627813 (E_RNA) where: Base-Base interactions energy: -668.845 where: short stacking energy: -270.646 Base-Backbone interact. energy: 1.841 local terms energy: -311.624355 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1051.146224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.146224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.946224 (E_RNA) where: Base-Base interactions energy: -611.481 where: short stacking energy: -251.106 Base-Backbone interact. energy: -2.141 local terms energy: -286.323865 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1039.926852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.926852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.326852 (E_RNA) where: Base-Base interactions energy: -618.470 where: short stacking energy: -253.090 Base-Backbone interact. energy: -1.857 local terms energy: -271.999723 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -997.356834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.356834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.756834 (E_RNA) where: Base-Base interactions energy: -572.506 where: short stacking energy: -252.188 Base-Backbone interact. energy: 2.289 local terms energy: -279.540736 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -147.600 (S_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: 164 Temperature: 1.100000 Total energy: -989.394060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.394060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.794060 (E_RNA) where: Base-Base interactions energy: -557.549 where: short stacking energy: -242.014 Base-Backbone interact. energy: -0.451 local terms energy: -283.793887 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -913.422350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.422350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.822350 (E_RNA) where: Base-Base interactions energy: -500.871 where: short stacking energy: -220.953 Base-Backbone interact. energy: 1.868 local terms energy: -266.818855 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -858.477382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.277382 (E_RNA) where: Base-Base interactions energy: -489.448 where: short stacking energy: -201.425 Base-Backbone interact. energy: -0.764 local terms energy: -217.065145 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -830.167318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.167318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.767318 (E_RNA) where: Base-Base interactions energy: -458.646 where: short stacking energy: -194.633 Base-Backbone interact. energy: -0.700 local terms energy: -221.420753 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: -149.400 (S_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: 164 Temperature: 1.300000 Total energy: -816.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.374738 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -190.296 Base-Backbone interact. energy: 1.871 local terms energy: -224.508585 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: -149.400 (S_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: -782.332946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.332946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.932946 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -153.420 Base-Backbone interact. energy: -2.005 local terms energy: -245.975690 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1116.736988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.736988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.336988 (E_RNA) where: Base-Base interactions energy: -651.936 where: short stacking energy: -288.917 Base-Backbone interact. energy: -0.308 local terms energy: -315.092797 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1066.279946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.279946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.679946 (E_RNA) where: Base-Base interactions energy: -634.257 where: short stacking energy: -259.681 Base-Backbone interact. energy: -0.872 local terms energy: -283.550985 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: -147.600 (S_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: 165 Temperature: 1.000000 Total energy: -1016.637361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.637361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.037361 (E_RNA) where: Base-Base interactions energy: -598.448 where: short stacking energy: -255.679 Base-Backbone interact. energy: 3.136 local terms energy: -273.725320 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1011.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.659594 (E_RNA) where: Base-Base interactions energy: -597.574 where: short stacking energy: -247.968 Base-Backbone interact. energy: 2.517 local terms energy: -266.602866 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -981.459373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.459373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.259373 (E_RNA) where: Base-Base interactions energy: -577.402 where: short stacking energy: -239.202 Base-Backbone interact. energy: -2.318 local terms energy: -250.539276 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -917.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.262249 (E_RNA) where: Base-Base interactions energy: -528.932 where: short stacking energy: -221.050 Base-Backbone interact. energy: -0.608 local terms energy: -241.722179 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -857.567511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.567511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.167511 (E_RNA) where: Base-Base interactions energy: -477.914 where: short stacking energy: -197.376 Base-Backbone interact. energy: -0.701 local terms energy: -229.552201 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -835.023481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.023481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.223481 (E_RNA) where: Base-Base interactions energy: -456.655 where: short stacking energy: -195.282 Base-Backbone interact. energy: -0.855 local terms energy: -231.712992 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: -145.800 (S_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: 165 Temperature: 1.300000 Total energy: -805.734064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.734064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.934064 (E_RNA) where: Base-Base interactions energy: -451.158 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.855 local terms energy: -206.920922 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: -145.800 (S_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: -781.638589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.638589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.838589 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -172.272 Base-Backbone interact. energy: 2.250 local terms energy: -219.922950 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1124.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.518377 (E_RNA) where: Base-Base interactions energy: -664.643 where: short stacking energy: -286.224 Base-Backbone interact. energy: 1.284 local terms energy: -312.159045 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1063.061919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.061919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.661919 (E_RNA) where: Base-Base interactions energy: -624.835 where: short stacking energy: -259.900 Base-Backbone interact. energy: -1.951 local terms energy: -286.875722 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1001.371929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.371929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.571929 (E_RNA) where: Base-Base interactions energy: -573.853 where: short stacking energy: -228.644 Base-Backbone interact. energy: -1.230 local terms energy: -280.488552 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -997.671233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.071233 (E_RNA) where: Base-Base interactions energy: -574.718 where: short stacking energy: -243.168 Base-Backbone interact. energy: -1.334 local terms energy: -274.019034 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -966.478311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.478311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.078311 (E_RNA) where: Base-Base interactions energy: -542.728 where: short stacking energy: -239.146 Base-Backbone interact. energy: -2.536 local terms energy: -271.814543 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -927.330592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.330592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.130592 (E_RNA) where: Base-Base interactions energy: -526.569 where: short stacking energy: -228.618 Base-Backbone interact. energy: -1.805 local terms energy: -247.755754 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -870.699649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.699649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.899649 (E_RNA) where: Base-Base interactions energy: -480.493 where: short stacking energy: -197.448 Base-Backbone interact. energy: 1.833 local terms energy: -246.240187 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -827.277089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.277089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.277089 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -183.044 Base-Backbone interact. energy: -0.577 local terms energy: -237.350972 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: -144.000 (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: 166 Temperature: 1.300000 Total energy: -818.694985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.294985 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -178.319 Base-Backbone interact. energy: -0.484 local terms energy: -233.175626 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: -149.400 (S_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: 166 Temperature: 1.350000 Total energy: -799.643891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.643891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.443891 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -179.419 Base-Backbone interact. energy: 4.168 local terms energy: -217.928951 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1121.274629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.274629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.874629 (E_RNA) where: Base-Base interactions energy: -658.466 where: short stacking energy: -282.614 Base-Backbone interact. energy: -0.211 local terms energy: -313.198053 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -86.187 Dist. restrs. and SS energy: -149.400 (S_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: 167 Temperature: 0.950000 Total energy: -1045.901242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.901242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.301242 (E_RNA) where: Base-Base interactions energy: -619.455 where: short stacking energy: -241.459 Base-Backbone interact. energy: 0.187 local terms energy: -279.033578 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: -147.600 (S_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: -1041.976460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.976460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.576460 (E_RNA) where: Base-Base interactions energy: -626.813 where: short stacking energy: -261.696 Base-Backbone interact. energy: -0.984 local terms energy: -264.779979 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1025.757409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.757409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.957409 (E_RNA) where: Base-Base interactions energy: -594.850 where: short stacking energy: -253.876 Base-Backbone interact. energy: -0.314 local terms energy: -284.793658 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -68.215 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -921.394591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.394591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.594591 (E_RNA) where: Base-Base interactions energy: -526.445 where: short stacking energy: -228.216 Base-Backbone interact. energy: -1.653 local terms energy: -247.496749 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -908.140610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.140610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.740610 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -224.011 Base-Backbone interact. energy: -0.936 local terms energy: -252.848192 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -896.440488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.440488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.840488 (E_RNA) where: Base-Base interactions energy: -506.803 where: short stacking energy: -204.054 Base-Backbone interact. energy: -0.003 local terms energy: -242.033849 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -834.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.143093 (E_RNA) where: Base-Base interactions energy: -453.670 where: short stacking energy: -204.971 Base-Backbone interact. energy: -0.999 local terms energy: -230.474101 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: -149.400 (S_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: -803.703846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.703846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.903846 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.120 local terms energy: -229.690481 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -145.800 (S_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: 167 Temperature: 1.350000 Total energy: -763.934381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.934381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.934381 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -173.312 Base-Backbone interact. energy: 0.009 local terms energy: -214.460987 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -144.000 (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: 168 Temperature: 0.900000 Total energy: -1128.527031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.527031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.327031 (E_RNA) where: Base-Base interactions energy: -676.476 where: short stacking energy: -297.662 Base-Backbone interact. energy: 1.446 local terms energy: -302.297443 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -90.287 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1031.281076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.281076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.881076 (E_RNA) where: Base-Base interactions energy: -615.363 where: short stacking energy: -249.157 Base-Backbone interact. energy: -2.743 local terms energy: -263.775689 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1051.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.427881 (E_RNA) where: Base-Base interactions energy: -618.076 where: short stacking energy: -256.304 Base-Backbone interact. energy: 0.262 local terms energy: -282.614097 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1014.462421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.462421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.262421 (E_RNA) where: Base-Base interactions energy: -581.445 where: short stacking energy: -265.163 Base-Backbone interact. energy: -1.463 local terms energy: -289.354728 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -898.032007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.032007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432007 (E_RNA) where: Base-Base interactions energy: -484.925 where: short stacking energy: -203.070 Base-Backbone interact. energy: -0.841 local terms energy: -264.665670 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -923.576399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.576399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.976399 (E_RNA) where: Base-Base interactions energy: -508.950 where: short stacking energy: -221.355 Base-Backbone interact. energy: -0.518 local terms energy: -266.509308 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -835.200325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.200325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.600325 (E_RNA) where: Base-Base interactions energy: -455.616 where: short stacking energy: -200.023 Base-Backbone interact. energy: -0.713 local terms energy: -231.271092 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: -147.600 (S_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: 168 Temperature: 1.250000 Total energy: -846.959021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.959021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.959021 (E_RNA) where: Base-Base interactions energy: -479.675 where: short stacking energy: -185.985 Base-Backbone interact. energy: -0.655 local terms energy: -222.628606 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: -144.000 (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: 168 Temperature: 1.300000 Total energy: -787.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.996124 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -170.175 Base-Backbone interact. energy: 0.838 local terms energy: -212.706932 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -762.127045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.127045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527045 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -159.333 Base-Backbone interact. energy: 1.460 local terms energy: -203.816084 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1111.141868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.141868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.941868 (E_RNA) where: Base-Base interactions energy: -659.210 where: short stacking energy: -287.638 Base-Backbone interact. energy: -0.861 local terms energy: -299.871726 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -80.186 Dist. restrs. and SS energy: -151.200 (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: 169 Temperature: 0.950000 Total energy: -1057.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.910270 (E_RNA) where: Base-Base interactions energy: -624.449 where: short stacking energy: -260.790 Base-Backbone interact. energy: 0.231 local terms energy: -283.691575 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -82.120 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1014.661265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.661265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.261265 (E_RNA) where: Base-Base interactions energy: -599.252 where: short stacking energy: -231.749 Base-Backbone interact. energy: -1.298 local terms energy: -264.710735 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1022.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.996536 (E_RNA) where: Base-Base interactions energy: -575.010 where: short stacking energy: -240.266 Base-Backbone interact. energy: -2.023 local terms energy: -297.963239 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -908.236323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.236323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.836323 (E_RNA) where: Base-Base interactions energy: -503.536 where: short stacking energy: -202.877 Base-Backbone interact. energy: -0.840 local terms energy: -254.461219 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -938.314246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.314246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.914246 (E_RNA) where: Base-Base interactions energy: -527.085 where: short stacking energy: -239.300 Base-Backbone interact. energy: -0.636 local terms energy: -261.192873 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -70.020 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -836.557890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.557890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.557890 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -190.664 Base-Backbone interact. energy: -0.430 local terms energy: -238.851091 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: -144.000 (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: 169 Temperature: 1.250000 Total energy: -859.353391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.353391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.753391 (E_RNA) where: Base-Base interactions energy: -460.997 where: short stacking energy: -178.087 Base-Backbone interact. energy: -1.301 local terms energy: -249.456125 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: -147.600 (S_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: 169 Temperature: 1.300000 Total energy: -778.262333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.462333 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.595 local terms energy: -208.930415 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -145.800 (S_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: 169 Temperature: 1.350000 Total energy: -773.353521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.353521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.753521 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.536 local terms energy: -216.095476 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1088.659597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.659597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.059597 (E_RNA) where: Base-Base interactions energy: -637.950 where: short stacking energy: -270.480 Base-Backbone interact. energy: -1.881 local terms energy: -301.228426 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -89.760 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1117.198407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.198407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.998407 (E_RNA) where: Base-Base interactions energy: -651.742 where: short stacking energy: -287.260 Base-Backbone interact. energy: -2.085 local terms energy: -312.171570 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -90.564 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1013.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.859724 (E_RNA) where: Base-Base interactions energy: -583.321 where: short stacking energy: -237.780 Base-Backbone interact. energy: -2.072 local terms energy: -278.467001 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -149.400 (S_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: 170 Temperature: 1.050000 Total energy: -944.014513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.014513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.614513 (E_RNA) where: Base-Base interactions energy: -539.189 where: short stacking energy: -211.566 Base-Backbone interact. energy: -1.725 local terms energy: -253.699703 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -946.570841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.570841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.370841 (E_RNA) where: Base-Base interactions energy: -535.705 where: short stacking energy: -217.611 Base-Backbone interact. energy: -0.640 local terms energy: -259.025347 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -893.851958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.051958 (E_RNA) where: Base-Base interactions energy: -495.653 where: short stacking energy: -225.454 Base-Backbone interact. energy: 0.935 local terms energy: -253.333803 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: -145.800 (S_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: 170 Temperature: 1.200000 Total energy: -849.066228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.066228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.066228 (E_RNA) where: Base-Base interactions energy: -473.850 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.453 local terms energy: -230.762733 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: -144.000 (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: 170 Temperature: 1.250000 Total energy: -799.529190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.529190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.929190 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -189.582 Base-Backbone interact. energy: -1.154 local terms energy: -216.785679 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -147.600 (S_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: 170 Temperature: 1.300000 Total energy: -806.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.459529 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -187.928 Base-Backbone interact. energy: -0.456 local terms energy: -209.971381 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: -151.200 (S_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: 170 Temperature: 1.350000 Total energy: -735.841470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.841470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241470 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -150.589 Base-Backbone interact. energy: 1.702 local terms energy: -184.257900 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1095.477888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.477888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.077888 (E_RNA) where: Base-Base interactions energy: -658.573 where: short stacking energy: -271.106 Base-Backbone interact. energy: -1.814 local terms energy: -285.690310 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1115.939515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.939515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.739515 (E_RNA) where: Base-Base interactions energy: -671.882 where: short stacking energy: -287.483 Base-Backbone interact. energy: -1.527 local terms energy: -291.330376 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -91.304 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1004.826209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.826209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.826209 (E_RNA) where: Base-Base interactions energy: -590.726 where: short stacking energy: -270.996 Base-Backbone interact. energy: 0.021 local terms energy: -270.120718 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: -144.000 (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: 171 Temperature: 1.050000 Total energy: -963.100818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.100818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.900818 (E_RNA) where: Base-Base interactions energy: -547.142 where: short stacking energy: -230.186 Base-Backbone interact. energy: -0.424 local terms energy: -264.334997 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -948.539922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.539922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.139922 (E_RNA) where: Base-Base interactions energy: -549.155 where: short stacking energy: -222.809 Base-Backbone interact. energy: -1.782 local terms energy: -248.203159 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -869.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.584611 (E_RNA) where: Base-Base interactions energy: -466.437 where: short stacking energy: -187.820 Base-Backbone interact. energy: -1.413 local terms energy: -252.734506 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -894.974320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.974320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.574320 (E_RNA) where: Base-Base interactions energy: -518.000 where: short stacking energy: -214.525 Base-Backbone interact. energy: -0.579 local terms energy: -226.995372 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -830.341229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.341229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.141229 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -188.571 Base-Backbone interact. energy: -0.575 local terms energy: -226.625233 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -842.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.390510 (E_RNA) where: Base-Base interactions energy: -462.508 where: short stacking energy: -203.636 Base-Backbone interact. energy: -2.296 local terms energy: -230.587418 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: -147.600 (S_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: 171 Temperature: 1.350000 Total energy: -769.900132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.500132 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -177.058 Base-Backbone interact. energy: 0.834 local terms energy: -202.421818 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1104.801366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.801366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.201366 (E_RNA) where: Base-Base interactions energy: -649.684 where: short stacking energy: -257.574 Base-Backbone interact. energy: 2.133 local terms energy: -309.649813 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1092.987776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.987776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.787776 (E_RNA) where: Base-Base interactions energy: -650.863 where: short stacking energy: -280.651 Base-Backbone interact. energy: -1.498 local terms energy: -289.426170 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -86.978 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1030.447562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.447562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.247562 (E_RNA) where: Base-Base interactions energy: -596.762 where: short stacking energy: -257.210 Base-Backbone interact. energy: -2.112 local terms energy: -280.373336 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -976.678105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.678105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.478105 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -234.565 Base-Backbone interact. energy: 0.063 local terms energy: -268.366148 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -948.294268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.294268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.094268 (E_RNA) where: Base-Base interactions energy: -533.115 where: short stacking energy: -219.213 Base-Backbone interact. energy: -0.249 local terms energy: -263.730477 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -918.647395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.647395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.047395 (E_RNA) where: Base-Base interactions energy: -511.717 where: short stacking energy: -220.034 Base-Backbone interact. energy: -1.758 local terms energy: -257.572484 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -845.489484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.489484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.689484 (E_RNA) where: Base-Base interactions energy: -455.443 where: short stacking energy: -194.870 Base-Backbone interact. energy: -0.266 local terms energy: -243.980952 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -884.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.773161 (E_RNA) where: Base-Base interactions energy: -482.178 where: short stacking energy: -219.541 Base-Backbone interact. energy: -0.329 local terms energy: -254.266688 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: -147.600 (S_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: 172 Temperature: 1.300000 Total energy: -771.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.425449 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -170.440 Base-Backbone interact. energy: 4.695 local terms energy: -210.458121 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: -147.600 (S_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: 172 Temperature: 1.350000 Total energy: -784.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.006959 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -168.387 Base-Backbone interact. energy: 0.417 local terms energy: -227.149088 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1108.158971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.158971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.958971 (E_RNA) where: Base-Base interactions energy: -648.937 where: short stacking energy: -275.665 Base-Backbone interact. energy: -0.016 local terms energy: -308.006461 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1095.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.631297 (E_RNA) where: Base-Base interactions energy: -637.469 where: short stacking energy: -277.622 Base-Backbone interact. energy: -2.055 local terms energy: -305.107522 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -88.292 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1040.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.624241 (E_RNA) where: Base-Base interactions energy: -603.834 where: short stacking energy: -263.895 Base-Backbone interact. energy: -0.642 local terms energy: -285.147757 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1015.000699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.000699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.400699 (E_RNA) where: Base-Base interactions energy: -590.179 where: short stacking energy: -241.198 Base-Backbone interact. energy: 1.018 local terms energy: -278.239897 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -964.411771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.411771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.011771 (E_RNA) where: Base-Base interactions energy: -546.045 where: short stacking energy: -227.448 Base-Backbone interact. energy: 0.973 local terms energy: -269.940521 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -902.195786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.195786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.795786 (E_RNA) where: Base-Base interactions energy: -523.211 where: short stacking energy: -224.056 Base-Backbone interact. energy: -0.754 local terms energy: -228.830420 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -883.862244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.862244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.062244 (E_RNA) where: Base-Base interactions energy: -511.313 where: short stacking energy: -206.594 Base-Backbone interact. energy: -0.915 local terms energy: -225.833626 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -855.089248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.089248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.489248 (E_RNA) where: Base-Base interactions energy: -471.619 where: short stacking energy: -213.407 Base-Backbone interact. energy: 2.320 local terms energy: -238.189742 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: -147.600 (S_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: 173 Temperature: 1.300000 Total energy: -854.469411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.469411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.669411 (E_RNA) where: Base-Base interactions energy: -487.364 where: short stacking energy: -206.033 Base-Backbone interact. energy: -1.328 local terms energy: -219.977942 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -145.800 (S_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: 173 Temperature: 1.350000 Total energy: -796.123854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.123854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.723854 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -180.884 Base-Backbone interact. energy: -1.494 local terms energy: -219.595837 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1116.734514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.734514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.134514 (E_RNA) where: Base-Base interactions energy: -661.095 where: short stacking energy: -276.624 Base-Backbone interact. energy: 0.313 local terms energy: -308.352453 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1092.204691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.204691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.604691 (E_RNA) where: Base-Base interactions energy: -640.815 where: short stacking energy: -279.745 Base-Backbone interact. energy: -0.456 local terms energy: -303.333285 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1050.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.282814 (E_RNA) where: Base-Base interactions energy: -616.578 where: short stacking energy: -258.776 Base-Backbone interact. energy: -0.793 local terms energy: -285.912637 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -74.434 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -991.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.665518 (E_RNA) where: Base-Base interactions energy: -567.812 where: short stacking energy: -236.183 Base-Backbone interact. energy: -1.636 local terms energy: -272.217955 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -944.532448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.532448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.332448 (E_RNA) where: Base-Base interactions energy: -516.106 where: short stacking energy: -220.731 Base-Backbone interact. energy: -0.478 local terms energy: -276.748758 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -893.361271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.361271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.761271 (E_RNA) where: Base-Base interactions energy: -500.799 where: short stacking energy: -216.813 Base-Backbone interact. energy: -0.491 local terms energy: -244.470771 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -874.143866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.143866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.943866 (E_RNA) where: Base-Base interactions energy: -480.190 where: short stacking energy: -204.202 Base-Backbone interact. energy: -0.544 local terms energy: -242.209649 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -58.283 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -834.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.561884 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -194.352 Base-Backbone interact. energy: -0.899 local terms energy: -230.258086 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: -147.600 (S_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: 174 Temperature: 1.300000 Total energy: -814.593686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.593686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.793686 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -191.526 Base-Backbone interact. energy: 1.222 local terms energy: -227.319568 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -145.800 (S_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: 174 Temperature: 1.350000 Total energy: -790.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.175121 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.623 local terms energy: -211.639288 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1090.198049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.198049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.998049 (E_RNA) where: Base-Base interactions energy: -651.114 where: short stacking energy: -263.093 Base-Backbone interact. energy: -2.212 local terms energy: -285.671749 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1084.448122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.448122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.248122 (E_RNA) where: Base-Base interactions energy: -636.290 where: short stacking energy: -264.863 Base-Backbone interact. energy: -1.191 local terms energy: -295.767597 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1043.131582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.131582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.731582 (E_RNA) where: Base-Base interactions energy: -602.919 where: short stacking energy: -250.634 Base-Backbone interact. energy: -0.243 local terms energy: -290.569343 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: -149.400 (S_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: 175 Temperature: 1.050000 Total energy: -979.702997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.702997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.302997 (E_RNA) where: Base-Base interactions energy: -564.216 where: short stacking energy: -243.551 Base-Backbone interact. energy: -0.244 local terms energy: -265.843048 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -71.746 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -931.659423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.659423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.459423 (E_RNA) where: Base-Base interactions energy: -526.937 where: short stacking energy: -204.684 Base-Backbone interact. energy: -1.963 local terms energy: -251.559223 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -910.181656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.181656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.981656 (E_RNA) where: Base-Base interactions energy: -513.342 where: short stacking energy: -219.435 Base-Backbone interact. energy: 0.340 local terms energy: -245.979390 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -875.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.398389 (E_RNA) where: Base-Base interactions energy: -478.387 where: short stacking energy: -193.935 Base-Backbone interact. energy: -0.378 local terms energy: -247.633333 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -845.039486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.039486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.239486 (E_RNA) where: Base-Base interactions energy: -468.478 where: short stacking energy: -185.369 Base-Backbone interact. energy: 1.924 local terms energy: -232.684966 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: -145.800 (S_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: 175 Temperature: 1.300000 Total energy: -793.382100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.382100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.782100 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -169.532 Base-Backbone interact. energy: -1.605 local terms energy: -240.329002 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: -138.600 (S_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: 175 Temperature: 1.350000 Total energy: -789.729652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.729652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.529652 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -175.491 Base-Backbone interact. energy: -1.682 local terms energy: -206.702036 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1107.060002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.860002 (E_RNA) where: Base-Base interactions energy: -660.024 where: short stacking energy: -269.683 Base-Backbone interact. energy: -0.231 local terms energy: -295.604881 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -151.200 (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: 176 Temperature: 0.950000 Total energy: -1082.131274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.131274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.531274 (E_RNA) where: Base-Base interactions energy: -635.408 where: short stacking energy: -261.082 Base-Backbone interact. energy: -1.863 local terms energy: -297.260544 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -77.894 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -1037.074107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.074107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.674107 (E_RNA) where: Base-Base interactions energy: -597.998 where: short stacking energy: -254.531 Base-Backbone interact. energy: -0.237 local terms energy: -289.439474 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: -149.400 (S_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: 176 Temperature: 1.050000 Total energy: -996.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.876095 (E_RNA) where: Base-Base interactions energy: -590.956 where: short stacking energy: -227.583 Base-Backbone interact. energy: -2.009 local terms energy: -253.910872 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -933.623367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.623367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.423367 (E_RNA) where: Base-Base interactions energy: -524.290 where: short stacking energy: -217.577 Base-Backbone interact. energy: -1.295 local terms energy: -256.838463 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -904.836336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.836336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.236336 (E_RNA) where: Base-Base interactions energy: -502.457 where: short stacking energy: -217.399 Base-Backbone interact. energy: -0.190 local terms energy: -254.590225 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -869.603469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.803469 (E_RNA) where: Base-Base interactions energy: -494.418 where: short stacking energy: -199.755 Base-Backbone interact. energy: 0.264 local terms energy: -229.648945 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -825.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.266940 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -181.949 Base-Backbone interact. energy: -0.086 local terms energy: -221.967643 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: -147.600 (S_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: 176 Temperature: 1.300000 Total energy: -790.060406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.060406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.460406 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.765 local terms energy: -199.675940 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: -147.600 (S_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: 176 Temperature: 1.350000 Total energy: -781.993189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.993189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.193189 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -178.106 Base-Backbone interact. energy: 0.121 local terms energy: -226.738696 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1106.182060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.182060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.982060 (E_RNA) where: Base-Base interactions energy: -668.798 where: short stacking energy: -275.968 Base-Backbone interact. energy: -0.056 local terms energy: -286.128114 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -82.586 Dist. restrs. and SS energy: -151.200 (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: 177 Temperature: 0.950000 Total energy: -1071.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.596302 (E_RNA) where: Base-Base interactions energy: -642.833 where: short stacking energy: -259.626 Base-Backbone interact. energy: -1.505 local terms energy: -279.257944 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -1050.795203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.795203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.995203 (E_RNA) where: Base-Base interactions energy: -608.968 where: short stacking energy: -260.233 Base-Backbone interact. energy: -0.549 local terms energy: -295.477792 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -82.070 Dist. restrs. and SS energy: -145.800 (S_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: 177 Temperature: 1.050000 Total energy: -987.843946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.843946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.243946 (E_RNA) where: Base-Base interactions energy: -577.103 where: short stacking energy: -230.571 Base-Backbone interact. energy: 2.316 local terms energy: -265.456930 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -918.229941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.229941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.629941 (E_RNA) where: Base-Base interactions energy: -531.937 where: short stacking energy: -215.893 Base-Backbone interact. energy: 0.038 local terms energy: -238.731029 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -905.258999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.258999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.858999 (E_RNA) where: Base-Base interactions energy: -502.698 where: short stacking energy: -214.870 Base-Backbone interact. energy: -0.203 local terms energy: -252.958108 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -853.620608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.620608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.020608 (E_RNA) where: Base-Base interactions energy: -477.056 where: short stacking energy: -196.233 Base-Backbone interact. energy: -1.156 local terms energy: -227.809389 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -812.951440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.951440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.551440 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -189.516 Base-Backbone interact. energy: 0.138 local terms energy: -229.830811 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -149.400 (S_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: 177 Temperature: 1.300000 Total energy: -792.322818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.322818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.922818 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -181.978 Base-Backbone interact. energy: 0.150 local terms energy: -202.241725 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: -149.400 (S_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: 177 Temperature: 1.350000 Total energy: -824.055043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.055043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.655043 (E_RNA) where: Base-Base interactions energy: -451.872 where: short stacking energy: -173.815 Base-Backbone interact. energy: -2.064 local terms energy: -220.719817 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1111.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.467637 (E_RNA) where: Base-Base interactions energy: -655.165 where: short stacking energy: -285.180 Base-Backbone interact. energy: -2.489 local terms energy: -304.813160 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: -149.400 (S_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: 178 Temperature: 0.950000 Total energy: -1090.756143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.756143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.356143 (E_RNA) where: Base-Base interactions energy: -642.213 where: short stacking energy: -251.767 Base-Backbone interact. energy: -2.542 local terms energy: -296.601015 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1014.279571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.279571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.879571 (E_RNA) where: Base-Base interactions energy: -583.950 where: short stacking energy: -266.389 Base-Backbone interact. energy: -1.345 local terms energy: -279.584947 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -69.567 Dist. restrs. and SS energy: -149.400 (S_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: 178 Temperature: 1.050000 Total energy: -965.120674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.120674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.520674 (E_RNA) where: Base-Base interactions energy: -556.953 where: short stacking energy: -231.554 Base-Backbone interact. energy: -0.708 local terms energy: -259.859739 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -948.957279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.957279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.757279 (E_RNA) where: Base-Base interactions energy: -535.898 where: short stacking energy: -221.082 Base-Backbone interact. energy: -0.901 local terms energy: -260.958306 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -922.163080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.163080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.563080 (E_RNA) where: Base-Base interactions energy: -512.408 where: short stacking energy: -219.184 Base-Backbone interact. energy: -0.516 local terms energy: -261.639128 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -828.107794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.107794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.507794 (E_RNA) where: Base-Base interactions energy: -471.279 where: short stacking energy: -192.435 Base-Backbone interact. energy: -0.429 local terms energy: -208.799712 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -882.788517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.788517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.788517 (E_RNA) where: Base-Base interactions energy: -501.595 where: short stacking energy: -200.643 Base-Backbone interact. energy: 2.436 local terms energy: -239.629426 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -144.000 (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: 178 Temperature: 1.300000 Total energy: -821.240115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.240115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.840115 (E_RNA) where: Base-Base interactions energy: -453.448 where: short stacking energy: -181.526 Base-Backbone interact. energy: 1.111 local terms energy: -219.502782 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: -149.400 (S_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: 178 Temperature: 1.350000 Total energy: -775.051874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.051874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.651874 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.786 local terms energy: -184.138106 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1133.504390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.504390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.104390 (E_RNA) where: Base-Base interactions energy: -669.503 where: short stacking energy: -286.943 Base-Backbone interact. energy: 0.683 local terms energy: -315.284473 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -64.267 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -88.309 Dist. restrs. and SS energy: -149.400 (S_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: 179 Temperature: 0.950000 Total energy: -1090.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.511981 (E_RNA) where: Base-Base interactions energy: -644.187 where: short stacking energy: -264.972 Base-Backbone interact. energy: -0.987 local terms energy: -294.338021 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1006.039943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.039943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.839943 (E_RNA) where: Base-Base interactions energy: -578.000 where: short stacking energy: -243.750 Base-Backbone interact. energy: -1.340 local terms energy: -275.499149 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -69.327 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -975.377846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.377846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.777846 (E_RNA) where: Base-Base interactions energy: -552.906 where: short stacking energy: -240.293 Base-Backbone interact. energy: -0.870 local terms energy: -274.001694 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: -147.600 (S_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: 179 Temperature: 1.100000 Total energy: -961.479341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.479341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.079341 (E_RNA) where: Base-Base interactions energy: -547.815 where: short stacking energy: -225.060 Base-Backbone interact. energy: -3.317 local terms energy: -260.946583 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -897.513047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.513047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.113047 (E_RNA) where: Base-Base interactions energy: -509.631 where: short stacking energy: -228.162 Base-Backbone interact. energy: -0.299 local terms energy: -238.182852 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -830.235929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.235929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.835929 (E_RNA) where: Base-Base interactions energy: -455.266 where: short stacking energy: -190.945 Base-Backbone interact. energy: 0.100 local terms energy: -225.669056 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -843.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.366787 (E_RNA) where: Base-Base interactions energy: -468.122 where: short stacking energy: -195.954 Base-Backbone interact. energy: -1.604 local terms energy: -227.640122 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -145.800 (S_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: 179 Temperature: 1.300000 Total energy: -804.467273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.467273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.867273 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.623 local terms energy: -220.803040 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: -147.600 (S_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: 179 Temperature: 1.350000 Total energy: -783.753807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.753807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.153807 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -171.532 Base-Backbone interact. energy: 0.188 local terms energy: -218.047734 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1119.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.306409 (E_RNA) where: Base-Base interactions energy: -660.700 where: short stacking energy: -272.928 Base-Backbone interact. energy: -0.529 local terms energy: -309.077848 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -86.829 Dist. restrs. and SS energy: -149.400 (S_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: 180 Temperature: 0.950000 Total energy: -1098.615478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.615478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.415478 (E_RNA) where: Base-Base interactions energy: -649.934 where: short stacking energy: -255.463 Base-Backbone interact. energy: -0.308 local terms energy: -297.172686 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -75.243 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1046.469672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.469672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.069672 (E_RNA) where: Base-Base interactions energy: -611.420 where: short stacking energy: -248.255 Base-Backbone interact. energy: -2.708 local terms energy: -282.941890 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -966.005094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.005094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.405094 (E_RNA) where: Base-Base interactions energy: -553.795 where: short stacking energy: -235.823 Base-Backbone interact. energy: 0.414 local terms energy: -265.024307 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: -147.600 (S_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: 180 Temperature: 1.100000 Total energy: -956.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.369241 (E_RNA) where: Base-Base interactions energy: -551.829 where: short stacking energy: -230.917 Base-Backbone interact. energy: -0.295 local terms energy: -258.245457 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -920.024954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.024954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.424954 (E_RNA) where: Base-Base interactions energy: -505.591 where: short stacking energy: -230.046 Base-Backbone interact. energy: 1.300 local terms energy: -268.134363 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -873.466544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.466544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.666544 (E_RNA) where: Base-Base interactions energy: -488.901 where: short stacking energy: -209.363 Base-Backbone interact. energy: 1.891 local terms energy: -240.655704 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -852.916520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.916520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.516520 (E_RNA) where: Base-Base interactions energy: -474.710 where: short stacking energy: -218.886 Base-Backbone interact. energy: -1.080 local terms energy: -227.726706 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -149.400 (S_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: 180 Temperature: 1.300000 Total energy: -793.387458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.387458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.187458 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -159.015 Base-Backbone interact. energy: 0.197 local terms energy: -217.231943 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: -151.200 (S_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: 180 Temperature: 1.350000 Total energy: -784.941904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.941904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.341904 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -192.541 Base-Backbone interact. energy: -0.327 local terms energy: -215.417873 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1114.554751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.554751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.354751 (E_RNA) where: Base-Base interactions energy: -661.634 where: short stacking energy: -278.582 Base-Backbone interact. energy: -0.009 local terms energy: -301.711509 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -84.021 Dist. restrs. and SS energy: -151.200 (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: 181 Temperature: 0.950000 Total energy: -1048.717381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.717381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.317381 (E_RNA) where: Base-Base interactions energy: -632.069 where: short stacking energy: -235.214 Base-Backbone interact. energy: 1.366 local terms energy: -268.614217 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1006.068670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.068670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.668670 (E_RNA) where: Base-Base interactions energy: -565.187 where: short stacking energy: -241.442 Base-Backbone interact. energy: -1.748 local terms energy: -289.734123 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -955.907123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.907123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.107123 (E_RNA) where: Base-Base interactions energy: -543.566 where: short stacking energy: -209.940 Base-Backbone interact. energy: -1.541 local terms energy: -265.000375 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: -145.800 (S_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: 181 Temperature: 1.100000 Total energy: -963.525649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.525649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.725649 (E_RNA) where: Base-Base interactions energy: -554.544 where: short stacking energy: -215.639 Base-Backbone interact. energy: 0.226 local terms energy: -263.407625 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -918.945192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.945192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.745192 (E_RNA) where: Base-Base interactions energy: -502.636 where: short stacking energy: -224.561 Base-Backbone interact. energy: -0.826 local terms energy: -264.283431 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -71.887 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -825.955028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.955028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.355028 (E_RNA) where: Base-Base interactions energy: -457.153 where: short stacking energy: -193.478 Base-Backbone interact. energy: 1.846 local terms energy: -223.048173 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -147.600 (S_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: 181 Temperature: 1.250000 Total energy: -813.030867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.830867 (E_RNA) where: Base-Base interactions energy: -451.506 where: short stacking energy: -198.053 Base-Backbone interact. energy: -1.796 local terms energy: -208.529400 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -810.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.433203 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -196.918 Base-Backbone interact. energy: -1.558 local terms energy: -218.238850 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: -151.200 (S_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: 181 Temperature: 1.350000 Total energy: -786.305093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.105093 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -180.233 Base-Backbone interact. energy: -0.854 local terms energy: -206.892441 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1120.040895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.040895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.440895 (E_RNA) where: Base-Base interactions energy: -655.903 where: short stacking energy: -294.247 Base-Backbone interact. energy: -0.131 local terms energy: -316.406751 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -90.031 Dist. restrs. and SS energy: -147.600 (S_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: 182 Temperature: 0.950000 Total energy: -1065.551239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.551239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.351239 (E_RNA) where: Base-Base interactions energy: -640.231 where: short stacking energy: -249.007 Base-Backbone interact. energy: -0.401 local terms energy: -273.719266 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1007.845103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.845103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.645103 (E_RNA) where: Base-Base interactions energy: -581.864 where: short stacking energy: -242.585 Base-Backbone interact. energy: -0.747 local terms energy: -274.033932 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -967.536195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.336195 (E_RNA) where: Base-Base interactions energy: -546.108 where: short stacking energy: -230.437 Base-Backbone interact. energy: -1.070 local terms energy: -269.158231 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -934.154459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.154459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.354459 (E_RNA) where: Base-Base interactions energy: -539.660 where: short stacking energy: -218.710 Base-Backbone interact. energy: -2.165 local terms energy: -246.529464 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -889.797742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.797742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.797742 (E_RNA) where: Base-Base interactions energy: -500.953 where: short stacking energy: -214.915 Base-Backbone interact. energy: 0.613 local terms energy: -245.457868 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: -144.000 (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: 182 Temperature: 1.200000 Total energy: -844.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.540501 (E_RNA) where: Base-Base interactions energy: -471.174 where: short stacking energy: -205.016 Base-Backbone interact. energy: 1.733 local terms energy: -226.099349 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -822.272739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.272739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.272739 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -189.893 Base-Backbone interact. energy: -0.575 local terms energy: -230.789685 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -805.790735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.790735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.590735 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -161.240 Base-Backbone interact. energy: 1.150 local terms energy: -222.992426 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: -151.200 (S_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: 182 Temperature: 1.350000 Total energy: -776.178410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.178410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.578410 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.442 local terms energy: -226.850774 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1111.150334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.150334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.550334 (E_RNA) where: Base-Base interactions energy: -669.762 where: short stacking energy: -285.410 Base-Backbone interact. energy: -0.403 local terms energy: -293.385601 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -86.606 Dist. restrs. and SS energy: -147.600 (S_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: 183 Temperature: 0.950000 Total energy: -1097.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.563475 (E_RNA) where: Base-Base interactions energy: -644.285 where: short stacking energy: -253.352 Base-Backbone interact. energy: 1.047 local terms energy: -303.325612 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -998.822216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.822216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.622216 (E_RNA) where: Base-Base interactions energy: -594.205 where: short stacking energy: -232.277 Base-Backbone interact. energy: -1.365 local terms energy: -252.052303 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -971.507649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.507649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.507649 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -234.807 Base-Backbone interact. energy: -0.260 local terms energy: -283.367441 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: -144.000 (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: 183 Temperature: 1.100000 Total energy: -935.096772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.096772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.696772 (E_RNA) where: Base-Base interactions energy: -549.686 where: short stacking energy: -200.199 Base-Backbone interact. energy: 3.068 local terms energy: -239.078581 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -891.007221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.407221 (E_RNA) where: Base-Base interactions energy: -490.913 where: short stacking energy: -216.478 Base-Backbone interact. energy: 2.270 local terms energy: -254.763285 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -147.600 (S_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: -829.940130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.940130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.940130 (E_RNA) where: Base-Base interactions energy: -455.450 where: short stacking energy: -185.725 Base-Backbone interact. energy: -0.657 local terms energy: -229.833125 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: -144.000 (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: 183 Temperature: 1.250000 Total energy: -832.494651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.094651 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -185.928 Base-Backbone interact. energy: -0.763 local terms energy: -232.449073 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: -149.400 (S_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: -773.413630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.413630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.613630 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -180.395 Base-Backbone interact. energy: -0.856 local terms energy: -199.564485 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: -145.800 (S_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: 183 Temperature: 1.350000 Total energy: -792.867402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.867402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.867402 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -194.582 Base-Backbone interact. energy: -0.700 local terms energy: -199.508525 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: -144.000 (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: 184 Temperature: 0.900000 Total energy: -1109.769392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.369392 (E_RNA) where: Base-Base interactions energy: -657.140 where: short stacking energy: -257.069 Base-Backbone interact. energy: -1.007 local terms energy: -302.222601 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1114.583341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.583341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.183341 (E_RNA) where: Base-Base interactions energy: -664.279 where: short stacking energy: -276.605 Base-Backbone interact. energy: -0.992 local terms energy: -299.912331 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -88.049 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1017.477473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.477473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.277473 (E_RNA) where: Base-Base interactions energy: -600.370 where: short stacking energy: -246.932 Base-Backbone interact. energy: 0.177 local terms energy: -266.084703 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -983.150033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.150033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.550033 (E_RNA) where: Base-Base interactions energy: -563.932 where: short stacking energy: -225.761 Base-Backbone interact. energy: -0.932 local terms energy: -270.686262 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: -147.600 (S_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: 184 Temperature: 1.100000 Total energy: -970.666023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.066023 (E_RNA) where: Base-Base interactions energy: -577.124 where: short stacking energy: -229.829 Base-Backbone interact. energy: 1.632 local terms energy: -247.574739 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -904.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.621485 (E_RNA) where: Base-Base interactions energy: -510.494 where: short stacking energy: -214.775 Base-Backbone interact. energy: -1.675 local terms energy: -242.452429 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -828.945693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.945693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.545693 (E_RNA) where: Base-Base interactions energy: -460.617 where: short stacking energy: -188.656 Base-Backbone interact. energy: 0.776 local terms energy: -219.704790 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -819.974115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.974115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.374115 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.584 local terms energy: -213.636856 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: -147.600 (S_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: 184 Temperature: 1.300000 Total energy: -787.753760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.753760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.353760 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -187.188 Base-Backbone interact. energy: -0.648 local terms energy: -216.302333 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -149.400 (S_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: -815.746871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.746871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.746871 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -170.595 Base-Backbone interact. energy: -1.905 local terms energy: -244.634852 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -62.198 Dist. restrs. and SS energy: -144.000 (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: 185 Temperature: 0.900000 Total energy: -1102.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.427857 (E_RNA) where: Base-Base interactions energy: -649.834 where: short stacking energy: -258.867 Base-Backbone interact. energy: -1.076 local terms energy: -303.518593 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1096.928032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.928032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.328032 (E_RNA) where: Base-Base interactions energy: -635.304 where: short stacking energy: -283.759 Base-Backbone interact. energy: -1.106 local terms energy: -312.917917 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -95.508 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -981.258562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.258562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.058562 (E_RNA) where: Base-Base interactions energy: -581.817 where: short stacking energy: -242.756 Base-Backbone interact. energy: 1.779 local terms energy: -250.020740 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1002.473978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.473978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.273978 (E_RNA) where: Base-Base interactions energy: -591.966 where: short stacking energy: -237.481 Base-Backbone interact. energy: -1.749 local terms energy: -257.559048 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -951.453229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.453229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.253229 (E_RNA) where: Base-Base interactions energy: -544.204 where: short stacking energy: -224.767 Base-Backbone interact. energy: -0.631 local terms energy: -255.418256 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -919.622836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.622836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.822836 (E_RNA) where: Base-Base interactions energy: -516.586 where: short stacking energy: -216.699 Base-Backbone interact. energy: -0.808 local terms energy: -256.428536 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -145.800 (S_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: 185 Temperature: 1.200000 Total energy: -846.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.416073 (E_RNA) where: Base-Base interactions energy: -470.265 where: short stacking energy: -195.883 Base-Backbone interact. energy: -1.392 local terms energy: -223.759808 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -815.076746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.076746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.476746 (E_RNA) where: Base-Base interactions energy: -443.570 where: short stacking energy: -187.425 Base-Backbone interact. energy: -2.037 local terms energy: -221.869108 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: -147.600 (S_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: 185 Temperature: 1.300000 Total energy: -784.698829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.698829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.698829 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.718 local terms energy: -213.574731 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: -144.000 (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: 185 Temperature: 1.350000 Total energy: -816.304203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.304203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.504203 (E_RNA) where: Base-Base interactions energy: -448.350 where: short stacking energy: -182.648 Base-Backbone interact. energy: -2.260 local terms energy: -219.894430 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1122.504811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.504811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.304811 (E_RNA) where: Base-Base interactions energy: -655.276 where: short stacking energy: -263.870 Base-Backbone interact. energy: -2.096 local terms energy: -313.932343 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -65.638 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -87.372 Dist. restrs. and SS energy: -151.200 (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: 186 Temperature: 0.950000 Total energy: -1080.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.678661 (E_RNA) where: Base-Base interactions energy: -642.313 where: short stacking energy: -245.783 Base-Backbone interact. energy: -2.112 local terms energy: -288.253746 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: -147.600 (S_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: 186 Temperature: 1.000000 Total energy: -1007.124178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.124178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.524178 (E_RNA) where: Base-Base interactions energy: -590.085 where: short stacking energy: -232.480 Base-Backbone interact. energy: -1.571 local terms energy: -267.867675 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -969.593045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.193045 (E_RNA) where: Base-Base interactions energy: -560.304 where: short stacking energy: -222.555 Base-Backbone interact. energy: -0.921 local terms energy: -258.967860 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -943.370949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.370949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.170949 (E_RNA) where: Base-Base interactions energy: -540.662 where: short stacking energy: -212.691 Base-Backbone interact. energy: -0.086 local terms energy: -251.423342 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -928.723671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.723671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.123671 (E_RNA) where: Base-Base interactions energy: -526.494 where: short stacking energy: -231.385 Base-Backbone interact. energy: 1.714 local terms energy: -256.343979 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -845.843787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.843787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.243787 (E_RNA) where: Base-Base interactions energy: -455.585 where: short stacking energy: -203.643 Base-Backbone interact. energy: -0.897 local terms energy: -241.762193 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: -147.600 (S_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: 186 Temperature: 1.250000 Total energy: -834.795219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.795219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.995219 (E_RNA) where: Base-Base interactions energy: -457.252 where: short stacking energy: -199.994 Base-Backbone interact. energy: -0.345 local terms energy: -231.398283 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: -145.800 (S_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: 186 Temperature: 1.300000 Total energy: -790.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.971671 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -174.258 Base-Backbone interact. energy: 1.397 local terms energy: -219.802719 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -145.800 (S_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: 186 Temperature: 1.350000 Total energy: -792.310325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.310325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.710325 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.169 local terms energy: -209.428234 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1119.434882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.434882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.234882 (E_RNA) where: Base-Base interactions energy: -669.565 where: short stacking energy: -270.508 Base-Backbone interact. energy: -2.018 local terms energy: -296.651774 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -86.729 Dist. restrs. and SS energy: -151.200 (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: 187 Temperature: 0.950000 Total energy: -1090.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.712582 (E_RNA) where: Base-Base interactions energy: -656.570 where: short stacking energy: -266.487 Base-Backbone interact. energy: 0.371 local terms energy: -283.513390 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1027.630210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.630210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.430210 (E_RNA) where: Base-Base interactions energy: -612.427 where: short stacking energy: -240.792 Base-Backbone interact. energy: 2.694 local terms energy: -266.696722 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -993.743343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.743343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.143343 (E_RNA) where: Base-Base interactions energy: -567.578 where: short stacking energy: -234.719 Base-Backbone interact. energy: -1.218 local terms energy: -277.347983 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: -147.600 (S_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: 187 Temperature: 1.100000 Total energy: -919.015734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.015734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.215734 (E_RNA) where: Base-Base interactions energy: -520.058 where: short stacking energy: -219.328 Base-Backbone interact. energy: -1.483 local terms energy: -251.673966 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -945.599083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.599083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.199083 (E_RNA) where: Base-Base interactions energy: -535.234 where: short stacking energy: -237.248 Base-Backbone interact. energy: -0.451 local terms energy: -260.513612 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -872.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.298505 (E_RNA) where: Base-Base interactions energy: -477.568 where: short stacking energy: -209.073 Base-Backbone interact. energy: 1.037 local terms energy: -246.767328 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -823.834604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.834604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.634604 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -186.035 Base-Backbone interact. energy: -0.559 local terms energy: -235.488209 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -806.433247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.433247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.033247 (E_RNA) where: Base-Base interactions energy: -451.454 where: short stacking energy: -185.141 Base-Backbone interact. energy: 0.748 local terms energy: -206.327095 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: -149.400 (S_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: 187 Temperature: 1.350000 Total energy: -786.860815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.860815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.860815 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.388 local terms energy: -215.632746 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -144.000 (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: 188 Temperature: 0.900000 Total energy: -1115.691836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.691836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.491836 (E_RNA) where: Base-Base interactions energy: -668.012 where: short stacking energy: -280.317 Base-Backbone interact. energy: -0.980 local terms energy: -295.499987 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: -151.200 (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: 188 Temperature: 0.950000 Total energy: -1093.534129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.534129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.334129 (E_RNA) where: Base-Base interactions energy: -657.768 where: short stacking energy: -250.024 Base-Backbone interact. energy: -3.874 local terms energy: -280.692594 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1011.216891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.216891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.016891 (E_RNA) where: Base-Base interactions energy: -601.916 where: short stacking energy: -235.452 Base-Backbone interact. energy: 2.365 local terms energy: -260.466525 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -962.999431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.999431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.599431 (E_RNA) where: Base-Base interactions energy: -554.972 where: short stacking energy: -238.688 Base-Backbone interact. energy: -0.002 local terms energy: -258.625548 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -940.143359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.143359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.743359 (E_RNA) where: Base-Base interactions energy: -534.154 where: short stacking energy: -220.745 Base-Backbone interact. energy: 0.353 local terms energy: -256.942740 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -919.185969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.185969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.985969 (E_RNA) where: Base-Base interactions energy: -533.722 where: short stacking energy: -221.434 Base-Backbone interact. energy: 0.607 local terms energy: -234.870738 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -891.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.511694 (E_RNA) where: Base-Base interactions energy: -510.302 where: short stacking energy: -207.777 Base-Backbone interact. energy: -0.489 local terms energy: -231.720043 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -815.050982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.050982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.450982 (E_RNA) where: Base-Base interactions energy: -454.281 where: short stacking energy: -180.207 Base-Backbone interact. energy: -1.205 local terms energy: -220.965153 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: -138.600 (S_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: 188 Temperature: 1.300000 Total energy: -808.180968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.180968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.180968 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.449 local terms energy: -212.171666 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: -144.000 (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: 188 Temperature: 1.350000 Total energy: -796.862577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.862577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.062577 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -170.213 Base-Backbone interact. energy: -1.338 local terms energy: -216.524256 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1118.196255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.196255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.996255 (E_RNA) where: Base-Base interactions energy: -654.131 where: short stacking energy: -273.625 Base-Backbone interact. energy: -0.313 local terms energy: -312.552758 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -85.923 Dist. restrs. and SS energy: -151.200 (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: 189 Temperature: 0.950000 Total energy: -1089.930025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.930025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.130025 (E_RNA) where: Base-Base interactions energy: -657.678 where: short stacking energy: -255.132 Base-Backbone interact. energy: -0.746 local terms energy: -285.705527 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: -145.800 (S_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: 189 Temperature: 1.000000 Total energy: -1020.264855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.264855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.064855 (E_RNA) where: Base-Base interactions energy: -589.358 where: short stacking energy: -256.013 Base-Backbone interact. energy: -1.955 local terms energy: -277.751284 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -980.549643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.549643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.349643 (E_RNA) where: Base-Base interactions energy: -541.134 where: short stacking energy: -229.258 Base-Backbone interact. energy: -0.305 local terms energy: -287.910246 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -912.295433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.295433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.895433 (E_RNA) where: Base-Base interactions energy: -508.165 where: short stacking energy: -215.235 Base-Backbone interact. energy: -1.423 local terms energy: -253.307132 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -920.193314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.193314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.393314 (E_RNA) where: Base-Base interactions energy: -494.513 where: short stacking energy: -214.715 Base-Backbone interact. energy: 0.013 local terms energy: -279.893174 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: -145.800 (S_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: 189 Temperature: 1.200000 Total energy: -872.603832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.603832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.803832 (E_RNA) where: Base-Base interactions energy: -493.804 where: short stacking energy: -191.368 Base-Backbone interact. energy: -1.237 local terms energy: -231.762331 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -811.008218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.008218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.008218 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -169.533 Base-Backbone interact. energy: -1.024 local terms energy: -233.545323 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -144.000 (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: 189 Temperature: 1.300000 Total energy: -828.001786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.001786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.601786 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -181.835 Base-Backbone interact. energy: 0.612 local terms energy: -235.760501 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -149.400 (S_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: -784.238605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.238605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.638605 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -172.985 Base-Backbone interact. energy: -1.489 local terms energy: -224.185679 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1123.407370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.407370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.207370 (E_RNA) where: Base-Base interactions energy: -649.610 where: short stacking energy: -274.743 Base-Backbone interact. energy: -0.903 local terms energy: -321.694468 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -88.176 Dist. restrs. and SS energy: -151.200 (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: 190 Temperature: 0.950000 Total energy: -1090.392053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.392053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.192053 (E_RNA) where: Base-Base interactions energy: -642.961 where: short stacking energy: -262.027 Base-Backbone interact. energy: -2.693 local terms energy: -293.537828 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1007.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.732543 (E_RNA) where: Base-Base interactions energy: -582.948 where: short stacking energy: -231.131 Base-Backbone interact. energy: -2.921 local terms energy: -270.863121 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -965.466324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.466324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.866324 (E_RNA) where: Base-Base interactions energy: -542.551 where: short stacking energy: -231.454 Base-Backbone interact. energy: -0.556 local terms energy: -274.759197 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: -147.600 (S_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: 190 Temperature: 1.100000 Total energy: -913.508931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.508931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.108931 (E_RNA) where: Base-Base interactions energy: -520.246 where: short stacking energy: -211.668 Base-Backbone interact. energy: -0.373 local terms energy: -243.490362 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -889.131069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.131069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.931069 (E_RNA) where: Base-Base interactions energy: -495.392 where: short stacking energy: -202.915 Base-Backbone interact. energy: -0.899 local terms energy: -241.640375 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -843.556052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.556052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.356052 (E_RNA) where: Base-Base interactions energy: -449.816 where: short stacking energy: -184.452 Base-Backbone interact. energy: -1.183 local terms energy: -241.356620 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -837.897325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.897325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.897325 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -202.583 Base-Backbone interact. energy: 0.215 local terms energy: -229.172797 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -811.227586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.227586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.827586 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -200.936 Base-Backbone interact. energy: -0.271 local terms energy: -212.344752 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -149.400 (S_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: 190 Temperature: 1.350000 Total energy: -791.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.419794 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -178.110 Base-Backbone interact. energy: -1.029 local terms energy: -207.084024 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1105.229791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.229791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.829791 (E_RNA) where: Base-Base interactions energy: -652.236 where: short stacking energy: -274.145 Base-Backbone interact. energy: -0.683 local terms energy: -302.911225 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: -149.400 (S_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: 191 Temperature: 0.950000 Total energy: -1082.242073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.242073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.842073 (E_RNA) where: Base-Base interactions energy: -638.608 where: short stacking energy: -242.707 Base-Backbone interact. energy: -1.191 local terms energy: -293.042968 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -64.278 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1022.858069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.858069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.658069 (E_RNA) where: Base-Base interactions energy: -606.435 where: short stacking energy: -224.600 Base-Backbone interact. energy: -4.246 local terms energy: -260.976582 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -973.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137515 (E_RNA) where: Base-Base interactions energy: -551.386 where: short stacking energy: -247.810 Base-Backbone interact. energy: 0.707 local terms energy: -275.458034 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -968.719760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.719760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.519760 (E_RNA) where: Base-Base interactions energy: -548.764 where: short stacking energy: -233.105 Base-Backbone interact. energy: -0.366 local terms energy: -268.389862 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -906.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.269944 (E_RNA) where: Base-Base interactions energy: -513.777 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.525 local terms energy: -240.967813 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -836.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.933488 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -184.874 Base-Backbone interact. energy: -1.144 local terms energy: -238.143445 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -866.038036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.038036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.238036 (E_RNA) where: Base-Base interactions energy: -476.950 where: short stacking energy: -209.195 Base-Backbone interact. energy: 0.269 local terms energy: -243.557008 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: -145.800 (S_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: 191 Temperature: 1.300000 Total energy: -824.012284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.012284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.812284 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -198.379 Base-Backbone interact. energy: -2.457 local terms energy: -207.518601 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -151.200 (S_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: 191 Temperature: 1.350000 Total energy: -793.046101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.046101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.846101 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -177.160 Base-Backbone interact. energy: 0.853 local terms energy: -214.418882 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1115.281983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.081983 (E_RNA) where: Base-Base interactions energy: -648.147 where: short stacking energy: -273.162 Base-Backbone interact. energy: -0.498 local terms energy: -315.437451 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -85.678 Dist. restrs. and SS energy: -151.200 (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: 192 Temperature: 0.950000 Total energy: -1075.483102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.483102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.083102 (E_RNA) where: Base-Base interactions energy: -659.654 where: short stacking energy: -260.898 Base-Backbone interact. energy: -1.596 local terms energy: -264.833301 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -986.274035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.274035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.074035 (E_RNA) where: Base-Base interactions energy: -566.303 where: short stacking energy: -242.879 Base-Backbone interact. energy: 0.265 local terms energy: -269.035104 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -993.324016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.724016 (E_RNA) where: Base-Base interactions energy: -574.837 where: short stacking energy: -223.828 Base-Backbone interact. energy: -2.198 local terms energy: -268.689242 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -147.600 (S_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: 192 Temperature: 1.100000 Total energy: -949.743759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.743759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.543759 (E_RNA) where: Base-Base interactions energy: -540.846 where: short stacking energy: -229.680 Base-Backbone interact. energy: 0.761 local terms energy: -258.458883 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -65.548 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -939.794620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.794620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.994620 (E_RNA) where: Base-Base interactions energy: -525.244 where: short stacking energy: -224.088 Base-Backbone interact. energy: 3.852 local terms energy: -272.602033 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -868.592971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.592971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192971 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -192.391 Base-Backbone interact. energy: -0.849 local terms energy: -249.355014 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -840.463987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.463987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.263987 (E_RNA) where: Base-Base interactions energy: -477.478 where: short stacking energy: -201.465 Base-Backbone interact. energy: -0.985 local terms energy: -210.801116 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -789.489101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.489101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.289101 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -160.084 Base-Backbone interact. energy: -1.077 local terms energy: -209.183414 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -151.200 (S_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: 192 Temperature: 1.350000 Total energy: -786.777734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.977734 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.400 local terms energy: -200.203663 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1103.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.429121 (E_RNA) where: Base-Base interactions energy: -644.749 where: short stacking energy: -275.985 Base-Backbone interact. energy: -1.300 local terms energy: -306.380739 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -93.272 Dist. restrs. and SS energy: -151.200 (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: 193 Temperature: 0.950000 Total energy: -1088.513817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.513817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.313817 (E_RNA) where: Base-Base interactions energy: -647.573 where: short stacking energy: -265.142 Base-Backbone interact. energy: -0.984 local terms energy: -288.757271 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1020.270135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.270135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.070135 (E_RNA) where: Base-Base interactions energy: -581.393 where: short stacking energy: -255.554 Base-Backbone interact. energy: 0.251 local terms energy: -287.928368 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -82.126 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -986.255303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.255303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.655303 (E_RNA) where: Base-Base interactions energy: -564.858 where: short stacking energy: -224.642 Base-Backbone interact. energy: -2.644 local terms energy: -271.154033 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: -147.600 (S_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: 193 Temperature: 1.100000 Total energy: -944.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.770049 (E_RNA) where: Base-Base interactions energy: -540.098 where: short stacking energy: -205.722 Base-Backbone interact. energy: 1.072 local terms energy: -255.743286 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -895.162889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.162889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.362889 (E_RNA) where: Base-Base interactions energy: -501.288 where: short stacking energy: -211.972 Base-Backbone interact. energy: -2.174 local terms energy: -245.901034 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -858.126875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.126875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526875 (E_RNA) where: Base-Base interactions energy: -474.715 where: short stacking energy: -196.090 Base-Backbone interact. energy: 6.283 local terms energy: -242.095230 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: -147.600 (S_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: 193 Temperature: 1.250000 Total energy: -873.031820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.031820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.031820 (E_RNA) where: Base-Base interactions energy: -500.607 where: short stacking energy: -211.369 Base-Backbone interact. energy: -1.083 local terms energy: -227.341693 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -805.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.377350 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -176.941 Base-Backbone interact. energy: 1.297 local terms energy: -215.781361 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -149.400 (S_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: 193 Temperature: 1.350000 Total energy: -774.984853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.984853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784853 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -162.292 Base-Backbone interact. energy: -1.076 local terms energy: -211.968214 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1111.701207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.701207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.501207 (E_RNA) where: Base-Base interactions energy: -658.268 where: short stacking energy: -268.686 Base-Backbone interact. energy: -0.597 local terms energy: -301.636541 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: -151.200 (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: 194 Temperature: 0.950000 Total energy: -1082.349478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.349478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.149478 (E_RNA) where: Base-Base interactions energy: -617.053 where: short stacking energy: -265.446 Base-Backbone interact. energy: -1.798 local terms energy: -312.298075 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -66.799 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -78.782 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1008.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.973265 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -250.868 Base-Backbone interact. energy: -2.283 local terms energy: -278.426134 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -975.433118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.433118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.233118 (E_RNA) where: Base-Base interactions energy: -564.365 where: short stacking energy: -245.719 Base-Backbone interact. energy: -0.634 local terms energy: -259.234182 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -938.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.784587 (E_RNA) where: Base-Base interactions energy: -536.093 where: short stacking energy: -231.204 Base-Backbone interact. energy: 0.215 local terms energy: -254.907073 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -908.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.841188 (E_RNA) where: Base-Base interactions energy: -533.037 where: short stacking energy: -209.996 Base-Backbone interact. energy: 0.187 local terms energy: -225.991470 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -877.921527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.321527 (E_RNA) where: Base-Base interactions energy: -498.646 where: short stacking energy: -215.157 Base-Backbone interact. energy: 2.392 local terms energy: -234.067558 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -842.797245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.797245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.397245 (E_RNA) where: Base-Base interactions energy: -454.961 where: short stacking energy: -190.258 Base-Backbone interact. energy: 0.140 local terms energy: -238.576622 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: -149.400 (S_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: 194 Temperature: 1.300000 Total energy: -832.333888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.333888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.133888 (E_RNA) where: Base-Base interactions energy: -461.006 where: short stacking energy: -188.895 Base-Backbone interact. energy: -2.452 local terms energy: -226.675399 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: -142.200 (S_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: 194 Temperature: 1.350000 Total energy: -779.867893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.867893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.467893 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -177.972 Base-Backbone interact. energy: 0.961 local terms energy: -216.339282 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1139.325604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.325604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.125604 (E_RNA) where: Base-Base interactions energy: -666.876 where: short stacking energy: -285.190 Base-Backbone interact. energy: -0.220 local terms energy: -321.029009 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1045.960809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.960809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.360809 (E_RNA) where: Base-Base interactions energy: -598.895 where: short stacking energy: -241.378 Base-Backbone interact. energy: 3.010 local terms energy: -302.475697 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: -147.600 (S_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: 195 Temperature: 1.000000 Total energy: -1038.183347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.183347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.983347 (E_RNA) where: Base-Base interactions energy: -608.008 where: short stacking energy: -235.662 Base-Backbone interact. energy: -0.218 local terms energy: -278.757537 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -959.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.295693 (E_RNA) where: Base-Base interactions energy: -531.766 where: short stacking energy: -227.971 Base-Backbone interact. energy: 0.124 local terms energy: -280.653755 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: -147.600 (S_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: 195 Temperature: 1.100000 Total energy: -958.330050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.330050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.930050 (E_RNA) where: Base-Base interactions energy: -539.301 where: short stacking energy: -221.247 Base-Backbone interact. energy: -0.256 local terms energy: -269.372951 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -881.531370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.131370 (E_RNA) where: Base-Base interactions energy: -490.013 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.476 local terms energy: -241.642719 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -894.495577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.495577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.295577 (E_RNA) where: Base-Base interactions energy: -484.334 where: short stacking energy: -194.014 Base-Backbone interact. energy: -0.798 local terms energy: -258.163277 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -841.675301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.675301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.475301 (E_RNA) where: Base-Base interactions energy: -454.934 where: short stacking energy: -200.405 Base-Backbone interact. energy: 1.561 local terms energy: -246.102624 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -812.958993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.958993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.358993 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -180.848 Base-Backbone interact. energy: 0.291 local terms energy: -230.480680 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: -147.600 (S_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: 195 Temperature: 1.350000 Total energy: -796.870698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.870698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.470698 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -173.422 Base-Backbone interact. energy: -1.015 local terms energy: -224.253255 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1115.498311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.498311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.898311 (E_RNA) where: Base-Base interactions energy: -657.995 where: short stacking energy: -285.876 Base-Backbone interact. energy: -1.886 local terms energy: -308.017161 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -92.577 Dist. restrs. and SS energy: -147.600 (S_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: 196 Temperature: 0.950000 Total energy: -1045.336292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.336292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.736292 (E_RNA) where: Base-Base interactions energy: -607.845 where: short stacking energy: -241.435 Base-Backbone interact. energy: -0.177 local terms energy: -289.714048 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: -147.600 (S_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: 196 Temperature: 1.000000 Total energy: -1031.532847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.532847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.132847 (E_RNA) where: Base-Base interactions energy: -605.349 where: short stacking energy: -226.886 Base-Backbone interact. energy: 0.828 local terms energy: -277.611686 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -981.437218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.437218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.037218 (E_RNA) where: Base-Base interactions energy: -561.354 where: short stacking energy: -246.667 Base-Backbone interact. energy: -2.067 local terms energy: -268.615548 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -947.579827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.579827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.179827 (E_RNA) where: Base-Base interactions energy: -552.668 where: short stacking energy: -237.925 Base-Backbone interact. energy: -0.423 local terms energy: -245.089040 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -868.765732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.765732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.365732 (E_RNA) where: Base-Base interactions energy: -470.909 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.439 local terms energy: -248.018155 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -870.390520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.390520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.990520 (E_RNA) where: Base-Base interactions energy: -471.641 where: short stacking energy: -205.521 Base-Backbone interact. energy: -1.209 local terms energy: -248.139658 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -869.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.009335 (E_RNA) where: Base-Base interactions energy: -484.761 where: short stacking energy: -188.274 Base-Backbone interact. energy: 1.702 local terms energy: -234.950161 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -802.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.266342 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -183.987 Base-Backbone interact. energy: -0.379 local terms energy: -221.863889 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: -149.400 (S_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: 196 Temperature: 1.350000 Total energy: -798.390644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.390644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.790644 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -189.705 Base-Backbone interact. energy: -0.318 local terms energy: -221.151296 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1112.139459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.139459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.539459 (E_RNA) where: Base-Base interactions energy: -656.779 where: short stacking energy: -291.620 Base-Backbone interact. energy: -0.661 local terms energy: -307.099321 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: -147.600 (S_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: 197 Temperature: 0.950000 Total energy: -1066.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.033715 (E_RNA) where: Base-Base interactions energy: -634.759 where: short stacking energy: -257.492 Base-Backbone interact. energy: -0.125 local terms energy: -286.149824 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: -145.800 (S_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: 197 Temperature: 1.000000 Total energy: -1010.791711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.791711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.191711 (E_RNA) where: Base-Base interactions energy: -587.382 where: short stacking energy: -239.998 Base-Backbone interact. energy: 0.824 local terms energy: -276.633542 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -973.893080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.893080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.693080 (E_RNA) where: Base-Base interactions energy: -562.464 where: short stacking energy: -228.816 Base-Backbone interact. energy: -0.101 local terms energy: -260.128162 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -977.131972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.131972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.531972 (E_RNA) where: Base-Base interactions energy: -567.086 where: short stacking energy: -248.583 Base-Backbone interact. energy: 2.996 local terms energy: -265.441163 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -906.016261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.016261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.216261 (E_RNA) where: Base-Base interactions energy: -496.722 where: short stacking energy: -221.898 Base-Backbone interact. energy: -0.812 local terms energy: -262.682656 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: -145.800 (S_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: 197 Temperature: 1.200000 Total energy: -842.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.528480 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -189.334 Base-Backbone interact. energy: -1.238 local terms energy: -250.317135 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -862.836896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.836896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.436896 (E_RNA) where: Base-Base interactions energy: -483.269 where: short stacking energy: -190.911 Base-Backbone interact. energy: -1.249 local terms energy: -228.918783 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: -149.400 (S_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: 197 Temperature: 1.300000 Total energy: -777.208853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.208853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.008853 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.690 local terms energy: -202.760201 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: -151.200 (S_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: 197 Temperature: 1.350000 Total energy: -781.074972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.074972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.474972 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -166.388 Base-Backbone interact. energy: 0.008 local terms energy: -225.074753 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1114.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.530111 (E_RNA) where: Base-Base interactions energy: -662.953 where: short stacking energy: -282.771 Base-Backbone interact. energy: -1.948 local terms energy: -300.629125 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -89.880 Dist. restrs. and SS energy: -149.400 (S_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: 198 Temperature: 0.950000 Total energy: -1082.391618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.791618 (E_RNA) where: Base-Base interactions energy: -648.037 where: short stacking energy: -252.457 Base-Backbone interact. energy: -1.260 local terms energy: -285.493915 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: -147.600 (S_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: 198 Temperature: 1.000000 Total energy: -1013.015970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.015970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.615970 (E_RNA) where: Base-Base interactions energy: -592.641 where: short stacking energy: -244.983 Base-Backbone interact. energy: -1.303 local terms energy: -269.671275 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -974.059378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.459378 (E_RNA) where: Base-Base interactions energy: -548.295 where: short stacking energy: -231.043 Base-Backbone interact. energy: 0.392 local terms energy: -278.556533 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -956.876756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.876756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.676756 (E_RNA) where: Base-Base interactions energy: -550.727 where: short stacking energy: -238.149 Base-Backbone interact. energy: -0.609 local terms energy: -254.341185 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -878.111509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.111509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.311509 (E_RNA) where: Base-Base interactions energy: -497.867 where: short stacking energy: -211.202 Base-Backbone interact. energy: 0.624 local terms energy: -235.068871 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -900.251128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.251128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.851128 (E_RNA) where: Base-Base interactions energy: -499.976 where: short stacking energy: -222.667 Base-Backbone interact. energy: -0.771 local terms energy: -250.104323 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -860.192357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.192357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.792357 (E_RNA) where: Base-Base interactions energy: -487.708 where: short stacking energy: -196.200 Base-Backbone interact. energy: 0.005 local terms energy: -223.089511 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -57.020 Dist. restrs. and SS energy: -149.400 (S_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: 198 Temperature: 1.300000 Total energy: -807.698673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.698673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.098673 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -193.499 Base-Backbone interact. energy: -0.579 local terms energy: -221.750902 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: -147.600 (S_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: 198 Temperature: 1.350000 Total energy: -711.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840905 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.525 local terms energy: -195.571674 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1108.935789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.935789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.535789 (E_RNA) where: Base-Base interactions energy: -646.801 where: short stacking energy: -294.674 Base-Backbone interact. energy: 1.567 local terms energy: -314.301919 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: -149.400 (S_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: 199 Temperature: 0.950000 Total energy: -1104.050043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.050043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.850043 (E_RNA) where: Base-Base interactions energy: -651.573 where: short stacking energy: -270.912 Base-Backbone interact. energy: 0.601 local terms energy: -301.877801 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1027.237869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.237869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.037869 (E_RNA) where: Base-Base interactions energy: -603.821 where: short stacking energy: -253.464 Base-Backbone interact. energy: -0.514 local terms energy: -271.702166 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -986.015013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.015013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.615013 (E_RNA) where: Base-Base interactions energy: -566.910 where: short stacking energy: -229.555 Base-Backbone interact. energy: 0.340 local terms energy: -270.044949 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -982.564655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.564655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.964655 (E_RNA) where: Base-Base interactions energy: -561.577 where: short stacking energy: -240.328 Base-Backbone interact. energy: 1.484 local terms energy: -274.871841 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -885.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.230808 (E_RNA) where: Base-Base interactions energy: -486.267 where: short stacking energy: -198.647 Base-Backbone interact. energy: -0.118 local terms energy: -256.846189 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -883.301557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.301557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.501557 (E_RNA) where: Base-Base interactions energy: -495.874 where: short stacking energy: -215.567 Base-Backbone interact. energy: -2.252 local terms energy: -239.375581 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -870.625715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.625715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.025715 (E_RNA) where: Base-Base interactions energy: -493.431 where: short stacking energy: -207.804 Base-Backbone interact. energy: 1.907 local terms energy: -231.501757 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: -147.600 (S_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: 199 Temperature: 1.300000 Total energy: -822.379627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.379627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.779627 (E_RNA) where: Base-Base interactions energy: -455.315 where: short stacking energy: -184.121 Base-Backbone interact. energy: 1.596 local terms energy: -221.060362 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: -147.600 (S_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: 199 Temperature: 1.350000 Total energy: -725.725957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.725957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325957 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -157.005 Base-Backbone interact. energy: 0.290 local terms energy: -222.599565 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1108.078137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.078137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.878137 (E_RNA) where: Base-Base interactions energy: -655.246 where: short stacking energy: -272.441 Base-Backbone interact. energy: 0.307 local terms energy: -301.939292 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -86.800 Dist. restrs. and SS energy: -151.200 (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: 200 Temperature: 0.950000 Total energy: -1058.027758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.027758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.227758 (E_RNA) where: Base-Base interactions energy: -619.638 where: short stacking energy: -259.117 Base-Backbone interact. energy: -1.047 local terms energy: -291.543373 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: -145.800 (S_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: 200 Temperature: 1.000000 Total energy: -1006.054669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.054669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.654669 (E_RNA) where: Base-Base interactions energy: -600.926 where: short stacking energy: -243.496 Base-Backbone interact. energy: 0.433 local terms energy: -256.161255 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -987.971202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.971202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.571202 (E_RNA) where: Base-Base interactions energy: -565.884 where: short stacking energy: -245.899 Base-Backbone interact. energy: -0.530 local terms energy: -272.157095 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -957.529044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.529044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.929044 (E_RNA) where: Base-Base interactions energy: -555.450 where: short stacking energy: -227.383 Base-Backbone interact. energy: -1.532 local terms energy: -252.946353 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -936.106778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.106778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.706778 (E_RNA) where: Base-Base interactions energy: -537.094 where: short stacking energy: -207.418 Base-Backbone interact. energy: -0.371 local terms energy: -249.242669 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -877.978954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.978954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.378954 (E_RNA) where: Base-Base interactions energy: -487.679 where: short stacking energy: -202.095 Base-Backbone interact. energy: 2.827 local terms energy: -245.526488 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: -147.600 (S_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: 200 Temperature: 1.250000 Total energy: -845.180786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.180786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.780786 (E_RNA) where: Base-Base interactions energy: -477.353 where: short stacking energy: -197.081 Base-Backbone interact. energy: -0.308 local terms energy: -218.119493 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: -149.400 (S_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: 200 Temperature: 1.300000 Total energy: -818.364580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.364580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.964580 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -191.827 Base-Backbone interact. energy: -1.166 local terms energy: -230.675968 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -149.400 (S_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: 200 Temperature: 1.350000 Total energy: -769.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955923 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -168.010 Base-Backbone interact. energy: -1.442 local terms energy: -210.853410 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1116.779311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.779311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.579311 (E_RNA) where: Base-Base interactions energy: -665.037 where: short stacking energy: -279.629 Base-Backbone interact. energy: -1.279 local terms energy: -299.263320 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: -151.200 (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: 201 Temperature: 0.950000 Total energy: -1074.718445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.718445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.518445 (E_RNA) where: Base-Base interactions energy: -644.703 where: short stacking energy: -264.823 Base-Backbone interact. energy: -0.228 local terms energy: -278.587639 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1022.005138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.005138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.805138 (E_RNA) where: Base-Base interactions energy: -593.341 where: short stacking energy: -239.311 Base-Backbone interact. energy: -0.055 local terms energy: -277.408653 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -962.385062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.385062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.985062 (E_RNA) where: Base-Base interactions energy: -553.550 where: short stacking energy: -239.268 Base-Backbone interact. energy: -0.298 local terms energy: -259.136460 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -962.709282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.709282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.909282 (E_RNA) where: Base-Base interactions energy: -541.761 where: short stacking energy: -238.926 Base-Backbone interact. energy: -0.491 local terms energy: -274.657925 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -948.041269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.041269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.441269 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -212.114 Base-Backbone interact. energy: 0.999 local terms energy: -255.164953 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: -147.600 (S_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: 201 Temperature: 1.200000 Total energy: -845.479281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.479281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.279281 (E_RNA) where: Base-Base interactions energy: -452.078 where: short stacking energy: -193.602 Base-Backbone interact. energy: 1.301 local terms energy: -243.502390 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -806.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.552035 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.983 local terms energy: -229.506489 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: -147.600 (S_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: 201 Temperature: 1.300000 Total energy: -805.942824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.942824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.542824 (E_RNA) where: Base-Base interactions energy: -444.218 where: short stacking energy: -180.692 Base-Backbone interact. energy: -2.263 local terms energy: -210.062092 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: -149.400 (S_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: 201 Temperature: 1.350000 Total energy: -765.344128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.944128 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.614 local terms energy: -208.767579 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1105.358649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.358649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.158649 (E_RNA) where: Base-Base interactions energy: -668.997 where: short stacking energy: -265.811 Base-Backbone interact. energy: -0.426 local terms energy: -284.734887 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1094.229963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.229963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.629963 (E_RNA) where: Base-Base interactions energy: -642.822 where: short stacking energy: -275.967 Base-Backbone interact. energy: -1.490 local terms energy: -302.318679 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: -147.600 (S_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: 202 Temperature: 1.000000 Total energy: -1038.278949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.278949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.678949 (E_RNA) where: Base-Base interactions energy: -607.094 where: short stacking energy: -238.053 Base-Backbone interact. energy: -2.233 local terms energy: -281.351103 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -968.065697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.065697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.465697 (E_RNA) where: Base-Base interactions energy: -566.712 where: short stacking energy: -235.375 Base-Backbone interact. energy: -0.071 local terms energy: -253.683037 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -948.524979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.524979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.924979 (E_RNA) where: Base-Base interactions energy: -537.867 where: short stacking energy: -228.856 Base-Backbone interact. energy: 0.679 local terms energy: -263.737329 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -921.662133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.662133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.862133 (E_RNA) where: Base-Base interactions energy: -525.590 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.237 local terms energy: -250.035621 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: -145.800 (S_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: 202 Temperature: 1.200000 Total energy: -815.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.293061 (E_RNA) where: Base-Base interactions energy: -451.445 where: short stacking energy: -192.411 Base-Backbone interact. energy: 0.533 local terms energy: -220.381737 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: -144.000 (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: 202 Temperature: 1.250000 Total energy: -838.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.942807 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -206.740 Base-Backbone interact. energy: 0.199 local terms energy: -220.297972 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: -145.800 (S_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: 202 Temperature: 1.300000 Total energy: -821.831229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.831229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.631229 (E_RNA) where: Base-Base interactions energy: -476.187 where: short stacking energy: -191.604 Base-Backbone interact. energy: -0.687 local terms energy: -202.757197 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: -142.200 (S_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: 202 Temperature: 1.350000 Total energy: -801.375684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.375684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.175684 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -192.409 Base-Backbone interact. energy: -0.805 local terms energy: -214.944528 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1107.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.579204 (E_RNA) where: Base-Base interactions energy: -663.694 where: short stacking energy: -271.109 Base-Backbone interact. energy: -0.329 local terms energy: -292.555891 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1086.149093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.149093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.549093 (E_RNA) where: Base-Base interactions energy: -644.883 where: short stacking energy: -269.016 Base-Backbone interact. energy: -0.994 local terms energy: -292.672678 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -147.600 (S_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: 203 Temperature: 1.000000 Total energy: -1044.486358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.486358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.086358 (E_RNA) where: Base-Base interactions energy: -615.339 where: short stacking energy: -264.729 Base-Backbone interact. energy: 1.492 local terms energy: -281.240157 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -983.089388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.089388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.689388 (E_RNA) where: Base-Base interactions energy: -529.789 where: short stacking energy: -238.592 Base-Backbone interact. energy: -1.377 local terms energy: -302.523249 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -956.940814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.940814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.540814 (E_RNA) where: Base-Base interactions energy: -544.877 where: short stacking energy: -230.229 Base-Backbone interact. energy: -0.395 local terms energy: -262.268365 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -929.751159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.751159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.351159 (E_RNA) where: Base-Base interactions energy: -529.294 where: short stacking energy: -215.129 Base-Backbone interact. energy: -0.902 local terms energy: -250.154658 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -818.784138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.784138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.384138 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -175.818 Base-Backbone interact. energy: 0.176 local terms energy: -221.820215 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -818.751128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.751128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.351128 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -180.876 Base-Backbone interact. energy: -1.391 local terms energy: -229.887849 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: -149.400 (S_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: 203 Temperature: 1.300000 Total energy: -820.392886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.392886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.992886 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -185.428 Base-Backbone interact. energy: -1.646 local terms energy: -230.428391 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -149.400 (S_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: 203 Temperature: 1.350000 Total energy: -769.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.586085 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -165.447 Base-Backbone interact. energy: 3.005 local terms energy: -205.658489 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1094.560805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.560805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.160805 (E_RNA) where: Base-Base interactions energy: -643.573 where: short stacking energy: -260.738 Base-Backbone interact. energy: -0.665 local terms energy: -300.922858 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1085.313683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.313683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.513683 (E_RNA) where: Base-Base interactions energy: -628.497 where: short stacking energy: -277.390 Base-Backbone interact. energy: -1.030 local terms energy: -309.986174 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -88.510 Dist. restrs. and SS energy: -145.800 (S_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: 204 Temperature: 1.000000 Total energy: -1004.826651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.826651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.226651 (E_RNA) where: Base-Base interactions energy: -584.461 where: short stacking energy: -241.566 Base-Backbone interact. energy: -1.805 local terms energy: -270.961522 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -958.165977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.165977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.765977 (E_RNA) where: Base-Base interactions energy: -544.753 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.462 local terms energy: -263.550467 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -959.669891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.669891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.469891 (E_RNA) where: Base-Base interactions energy: -554.176 where: short stacking energy: -230.670 Base-Backbone interact. energy: -0.602 local terms energy: -253.691908 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -68.053 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -923.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.698862 (E_RNA) where: Base-Base interactions energy: -508.898 where: short stacking energy: -216.435 Base-Backbone interact. energy: -3.774 local terms energy: -260.026538 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -844.056089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.656089 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -192.497 Base-Backbone interact. energy: 4.549 local terms energy: -230.249146 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -804.736584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.736584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.136584 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -180.799 Base-Backbone interact. energy: 1.869 local terms energy: -217.592905 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: -147.600 (S_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: 204 Temperature: 1.300000 Total energy: -813.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.002380 (E_RNA) where: Base-Base interactions energy: -464.325 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.305 local terms energy: -203.372743 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -145.800 (S_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: 204 Temperature: 1.350000 Total energy: -764.014962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.014962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.414962 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -162.670 Base-Backbone interact. energy: -1.437 local terms energy: -202.062741 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1097.312134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.312134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.912134 (E_RNA) where: Base-Base interactions energy: -664.064 where: short stacking energy: -267.922 Base-Backbone interact. energy: -4.215 local terms energy: -279.633031 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1056.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.568538 (E_RNA) where: Base-Base interactions energy: -615.455 where: short stacking energy: -259.381 Base-Backbone interact. energy: -0.380 local terms energy: -292.734111 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: -147.600 (S_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: 205 Temperature: 1.000000 Total energy: -1015.887668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.887668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.687668 (E_RNA) where: Base-Base interactions energy: -590.655 where: short stacking energy: -231.854 Base-Backbone interact. energy: -1.578 local terms energy: -272.455195 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -988.686759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.686759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.286759 (E_RNA) where: Base-Base interactions energy: -557.048 where: short stacking energy: -241.409 Base-Backbone interact. energy: 2.114 local terms energy: -284.352939 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -76.797 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1001.581659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.581659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.181659 (E_RNA) where: Base-Base interactions energy: -582.430 where: short stacking energy: -236.046 Base-Backbone interact. energy: 0.204 local terms energy: -269.955220 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -928.882251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.882251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.482251 (E_RNA) where: Base-Base interactions energy: -529.996 where: short stacking energy: -210.215 Base-Backbone interact. energy: 1.179 local terms energy: -250.665692 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -829.275711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.275711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.675711 (E_RNA) where: Base-Base interactions energy: -476.892 where: short stacking energy: -193.471 Base-Backbone interact. energy: 1.757 local terms energy: -206.540479 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: -147.600 (S_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: 205 Temperature: 1.250000 Total energy: -824.169201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.169201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.969201 (E_RNA) where: Base-Base interactions energy: -454.407 where: short stacking energy: -186.308 Base-Backbone interact. energy: -0.753 local terms energy: -217.809036 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -815.291703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.291703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.491703 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -184.161 Base-Backbone interact. energy: 3.288 local terms energy: -234.814748 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: -145.800 (S_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: 205 Temperature: 1.350000 Total energy: -792.942435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.942435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.742435 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -191.582 Base-Backbone interact. energy: -1.240 local terms energy: -201.508369 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1098.853372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.853372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.653372 (E_RNA) where: Base-Base interactions energy: -638.797 where: short stacking energy: -258.949 Base-Backbone interact. energy: -3.142 local terms energy: -305.714035 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1075.455307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.455307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.055307 (E_RNA) where: Base-Base interactions energy: -634.086 where: short stacking energy: -256.463 Base-Backbone interact. energy: -0.279 local terms energy: -291.690048 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1024.673212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.673212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.073212 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -252.514 Base-Backbone interact. energy: -1.616 local terms energy: -276.119958 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -997.783636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.783636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.783636 (E_RNA) where: Base-Base interactions energy: -587.940 where: short stacking energy: -249.636 Base-Backbone interact. energy: -2.166 local terms energy: -263.677481 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: -144.000 (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: 206 Temperature: 1.100000 Total energy: -994.040693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.040693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.640693 (E_RNA) where: Base-Base interactions energy: -586.230 where: short stacking energy: -255.572 Base-Backbone interact. energy: -1.067 local terms energy: -257.344120 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -946.010445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.010445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.610445 (E_RNA) where: Base-Base interactions energy: -533.296 where: short stacking energy: -227.601 Base-Backbone interact. energy: 0.130 local terms energy: -263.445036 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -858.133396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.133396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.733396 (E_RNA) where: Base-Base interactions energy: -488.785 where: short stacking energy: -192.269 Base-Backbone interact. energy: -3.165 local terms energy: -216.783874 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -843.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.183798 (E_RNA) where: Base-Base interactions energy: -461.766 where: short stacking energy: -196.863 Base-Backbone interact. energy: 1.074 local terms energy: -235.491738 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: -147.600 (S_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: 206 Temperature: 1.300000 Total energy: -836.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.250088 (E_RNA) where: Base-Base interactions energy: -472.162 where: short stacking energy: -201.977 Base-Backbone interact. energy: 4.222 local terms energy: -233.310206 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: -135.000 (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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -806.212460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.212460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.412460 (E_RNA) where: Base-Base interactions energy: -453.781 where: short stacking energy: -174.556 Base-Backbone interact. energy: 2.882 local terms energy: -209.514114 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1107.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.788858 (E_RNA) where: Base-Base interactions energy: -667.043 where: short stacking energy: -275.612 Base-Backbone interact. energy: -0.740 local terms energy: -289.006294 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1078.888580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.888580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.288580 (E_RNA) where: Base-Base interactions energy: -633.639 where: short stacking energy: -266.262 Base-Backbone interact. energy: -0.247 local terms energy: -297.403013 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -995.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.809433 (E_RNA) where: Base-Base interactions energy: -583.011 where: short stacking energy: -254.444 Base-Backbone interact. energy: -0.704 local terms energy: -260.094389 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1043.240409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.240409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.040409 (E_RNA) where: Base-Base interactions energy: -605.079 where: short stacking energy: -261.913 Base-Backbone interact. energy: -2.734 local terms energy: -284.226564 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -988.881243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.881243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.281243 (E_RNA) where: Base-Base interactions energy: -583.779 where: short stacking energy: -232.610 Base-Backbone interact. energy: -0.066 local terms energy: -257.436413 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -875.110377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.110377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.310377 (E_RNA) where: Base-Base interactions energy: -483.353 where: short stacking energy: -184.540 Base-Backbone interact. energy: 0.933 local terms energy: -246.889952 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -894.800588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.800588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.600588 (E_RNA) where: Base-Base interactions energy: -516.363 where: short stacking energy: -197.139 Base-Backbone interact. energy: 0.138 local terms energy: -236.374884 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -838.462682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.462682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.862682 (E_RNA) where: Base-Base interactions energy: -455.551 where: short stacking energy: -196.061 Base-Backbone interact. energy: -0.232 local terms energy: -235.078940 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: -147.600 (S_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: 207 Temperature: 1.300000 Total energy: -835.851955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.851955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.451955 (E_RNA) where: Base-Base interactions energy: -457.581 where: short stacking energy: -192.830 Base-Backbone interact. energy: 1.489 local terms energy: -230.360194 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: -149.400 (S_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: 207 Temperature: 1.350000 Total energy: -789.244174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.244174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.644174 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -167.235 Base-Backbone interact. energy: -2.548 local terms energy: -217.092321 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1115.375207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.375207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.775207 (E_RNA) where: Base-Base interactions energy: -664.541 where: short stacking energy: -272.784 Base-Backbone interact. energy: -1.215 local terms energy: -302.018883 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1082.621513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.621513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.421513 (E_RNA) where: Base-Base interactions energy: -616.129 where: short stacking energy: -263.071 Base-Backbone interact. energy: -1.324 local terms energy: -313.968291 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: -151.200 (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: 208 Temperature: 1.000000 Total energy: -1053.376574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.376574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.976574 (E_RNA) where: Base-Base interactions energy: -633.854 where: short stacking energy: -268.682 Base-Backbone interact. energy: -1.577 local terms energy: -268.546141 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -991.860528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.860528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.660528 (E_RNA) where: Base-Base interactions energy: -560.248 where: short stacking energy: -232.134 Base-Backbone interact. energy: -0.473 local terms energy: -279.939982 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -967.411648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.411648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.011648 (E_RNA) where: Base-Base interactions energy: -562.412 where: short stacking energy: -232.564 Base-Backbone interact. energy: 0.120 local terms energy: -255.720433 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -908.585610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.585610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.785610 (E_RNA) where: Base-Base interactions energy: -528.483 where: short stacking energy: -195.167 Base-Backbone interact. energy: -2.944 local terms energy: -231.358814 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -882.459078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.459078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.059078 (E_RNA) where: Base-Base interactions energy: -497.399 where: short stacking energy: -203.949 Base-Backbone interact. energy: -0.702 local terms energy: -234.957814 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -830.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.883767 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -193.024 Base-Backbone interact. energy: 2.790 local terms energy: -241.861921 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: -149.400 (S_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: 208 Temperature: 1.300000 Total energy: -779.341056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.341056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.741056 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -183.157 Base-Backbone interact. energy: -0.388 local terms energy: -206.557717 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: -147.600 (S_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: 208 Temperature: 1.350000 Total energy: -745.628474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.628474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628474 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -140.319 Base-Backbone interact. energy: -1.810 local terms energy: -210.151528 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: -144.000 (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: 209 Temperature: 0.900000 Total energy: -1112.276373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.276373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.876373 (E_RNA) where: Base-Base interactions energy: -660.325 where: short stacking energy: -265.760 Base-Backbone interact. energy: 1.845 local terms energy: -304.396614 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -80.216 Dist. restrs. and SS energy: -149.400 (S_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: 209 Temperature: 0.950000 Total energy: -1077.464322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.464322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.064322 (E_RNA) where: Base-Base interactions energy: -633.690 where: short stacking energy: -275.135 Base-Backbone interact. energy: 0.276 local terms energy: -294.650170 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1054.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.663701 (E_RNA) where: Base-Base interactions energy: -636.118 where: short stacking energy: -272.607 Base-Backbone interact. energy: 0.498 local terms energy: -268.043976 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -991.793921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.793921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.393921 (E_RNA) where: Base-Base interactions energy: -567.792 where: short stacking energy: -236.289 Base-Backbone interact. energy: -0.312 local terms energy: -274.290166 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -970.040199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.040199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.640199 (E_RNA) where: Base-Base interactions energy: -558.398 where: short stacking energy: -226.333 Base-Backbone interact. energy: -0.482 local terms energy: -261.760190 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -874.740554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.740554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.740554 (E_RNA) where: Base-Base interactions energy: -482.825 where: short stacking energy: -205.055 Base-Backbone interact. energy: 1.026 local terms energy: -248.942171 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: -144.000 (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: 209 Temperature: 1.200000 Total energy: -876.697874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.697874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.897874 (E_RNA) where: Base-Base interactions energy: -478.165 where: short stacking energy: -187.444 Base-Backbone interact. energy: -1.082 local terms energy: -251.650666 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -812.291843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.291843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.291843 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -198.117 Base-Backbone interact. energy: -1.713 local terms energy: -239.575254 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: -144.000 (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: 209 Temperature: 1.300000 Total energy: -811.824167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.824167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.024167 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.176 local terms energy: -227.840609 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: -145.800 (S_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: 209 Temperature: 1.350000 Total energy: -779.892505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.892505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.292505 (E_RNA) where: Base-Base interactions energy: -450.550 where: short stacking energy: -184.009 Base-Backbone interact. energy: -0.846 local terms energy: -180.896103 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1106.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.988588 (E_RNA) where: Base-Base interactions energy: -668.711 where: short stacking energy: -261.948 Base-Backbone interact. energy: -0.893 local terms energy: -287.384304 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: -149.400 (S_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: 210 Temperature: 0.950000 Total energy: -1069.735737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.735737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.535737 (E_RNA) where: Base-Base interactions energy: -616.788 where: short stacking energy: -258.379 Base-Backbone interact. energy: -0.662 local terms energy: -301.086042 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -81.064 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1009.059963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.059963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.859963 (E_RNA) where: Base-Base interactions energy: -583.814 where: short stacking energy: -251.786 Base-Backbone interact. energy: -0.306 local terms energy: -273.740840 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1049.105319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.105319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.705319 (E_RNA) where: Base-Base interactions energy: -603.881 where: short stacking energy: -259.151 Base-Backbone interact. energy: -1.215 local terms energy: -294.608982 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -967.389547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.389547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.989547 (E_RNA) where: Base-Base interactions energy: -545.927 where: short stacking energy: -219.558 Base-Backbone interact. energy: -1.511 local terms energy: -270.550657 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -891.069243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.069243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.669243 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -217.630 Base-Backbone interact. energy: -0.304 local terms energy: -237.819206 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -869.071598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.071598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.271598 (E_RNA) where: Base-Base interactions energy: -483.946 where: short stacking energy: -210.060 Base-Backbone interact. energy: 1.875 local terms energy: -241.200577 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -809.361190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.361190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.161190 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -189.152 Base-Backbone interact. energy: 3.221 local terms energy: -210.395747 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -800.806026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.806026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.206026 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -166.163 Base-Backbone interact. energy: 0.266 local terms energy: -217.118393 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -147.600 (S_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: 210 Temperature: 1.350000 Total energy: -763.592662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.592662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792662 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -158.960 Base-Backbone interact. energy: 1.216 local terms energy: -206.160691 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1109.498531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.498531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.098531 (E_RNA) where: Base-Base interactions energy: -663.577 where: short stacking energy: -279.161 Base-Backbone interact. energy: -3.903 local terms energy: -292.618513 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: -149.400 (S_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: 211 Temperature: 0.950000 Total energy: -1090.339651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.339651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.139651 (E_RNA) where: Base-Base interactions energy: -631.249 where: short stacking energy: -283.814 Base-Backbone interact. energy: -0.719 local terms energy: -307.172222 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1027.233688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.233688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.833688 (E_RNA) where: Base-Base interactions energy: -599.066 where: short stacking energy: -256.139 Base-Backbone interact. energy: -1.074 local terms energy: -277.694210 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -75.850 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1019.478391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.478391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.078391 (E_RNA) where: Base-Base interactions energy: -594.165 where: short stacking energy: -264.115 Base-Backbone interact. energy: -1.440 local terms energy: -274.473645 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -979.591654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.591654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.391654 (E_RNA) where: Base-Base interactions energy: -554.780 where: short stacking energy: -217.922 Base-Backbone interact. energy: 0.150 local terms energy: -273.762073 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -911.962975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.962975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.362975 (E_RNA) where: Base-Base interactions energy: -504.869 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.578 local terms energy: -258.915897 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: -147.600 (S_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: 211 Temperature: 1.200000 Total energy: -868.268807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.268807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.868807 (E_RNA) where: Base-Base interactions energy: -475.385 where: short stacking energy: -197.721 Base-Backbone interact. energy: 3.556 local terms energy: -247.039292 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -810.019242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.019242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.819242 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.756 local terms energy: -217.538756 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -818.558812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.558812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.358812 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -200.146 Base-Backbone interact. energy: -1.164 local terms energy: -214.015587 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: -151.200 (S_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: 211 Temperature: 1.350000 Total energy: -756.468843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.468843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068843 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.270 local terms energy: -200.640485 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1101.950888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.950888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.750888 (E_RNA) where: Base-Base interactions energy: -646.294 where: short stacking energy: -283.578 Base-Backbone interact. energy: 0.496 local terms energy: -304.952958 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: -151.200 (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: 212 Temperature: 0.950000 Total energy: -1078.868005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.868005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.668005 (E_RNA) where: Base-Base interactions energy: -633.663 where: short stacking energy: -248.861 Base-Backbone interact. energy: -0.129 local terms energy: -293.875885 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1042.115827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.915827 (E_RNA) where: Base-Base interactions energy: -598.375 where: short stacking energy: -254.764 Base-Backbone interact. energy: -1.036 local terms energy: -291.504691 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -996.038120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.038120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.638120 (E_RNA) where: Base-Base interactions energy: -582.643 where: short stacking energy: -250.564 Base-Backbone interact. energy: -1.201 local terms energy: -262.793165 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -925.493375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.493375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.893375 (E_RNA) where: Base-Base interactions energy: -530.496 where: short stacking energy: -214.444 Base-Backbone interact. energy: 1.520 local terms energy: -248.917395 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -886.351993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.351993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.551993 (E_RNA) where: Base-Base interactions energy: -487.226 where: short stacking energy: -206.644 Base-Backbone interact. energy: -0.051 local terms energy: -262.275080 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: -136.800 (S_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: 212 Temperature: 1.200000 Total energy: -864.309622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.309622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.909622 (E_RNA) where: Base-Base interactions energy: -472.901 where: short stacking energy: -207.176 Base-Backbone interact. energy: 0.649 local terms energy: -242.657800 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -822.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.294066 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -192.892 Base-Backbone interact. energy: -0.565 local terms energy: -225.266337 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: -149.400 (S_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: 212 Temperature: 1.300000 Total energy: -790.589746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.589746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.189746 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -164.632 Base-Backbone interact. energy: 0.244 local terms energy: -229.630413 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: -149.400 (S_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: 212 Temperature: 1.350000 Total energy: -758.606976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.806976 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -154.830 Base-Backbone interact. energy: 0.758 local terms energy: -199.881348 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1094.438848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.438848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.038848 (E_RNA) where: Base-Base interactions energy: -638.024 where: short stacking energy: -279.604 Base-Backbone interact. energy: -1.524 local terms energy: -305.490381 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1068.481424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.481424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.281424 (E_RNA) where: Base-Base interactions energy: -613.967 where: short stacking energy: -265.559 Base-Backbone interact. energy: -0.456 local terms energy: -302.858420 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -86.751 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1063.965362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.965362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.965362 (E_RNA) where: Base-Base interactions energy: -626.309 where: short stacking energy: -251.009 Base-Backbone interact. energy: -1.055 local terms energy: -292.600928 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -144.000 (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: 213 Temperature: 1.050000 Total energy: -954.536650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.536650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.136650 (E_RNA) where: Base-Base interactions energy: -565.290 where: short stacking energy: -228.970 Base-Backbone interact. energy: 5.548 local terms energy: -245.394351 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -922.578685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.578685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.778685 (E_RNA) where: Base-Base interactions energy: -523.253 where: short stacking energy: -215.009 Base-Backbone interact. energy: 4.350 local terms energy: -257.875711 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -886.178356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.178356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.778356 (E_RNA) where: Base-Base interactions energy: -482.765 where: short stacking energy: -193.919 Base-Backbone interact. energy: -1.507 local terms energy: -252.506706 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -875.679755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.679755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.479755 (E_RNA) where: Base-Base interactions energy: -509.713 where: short stacking energy: -218.376 Base-Backbone interact. energy: 1.453 local terms energy: -216.219680 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -815.386176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.386176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.986176 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -187.392 Base-Backbone interact. energy: 0.389 local terms energy: -238.910512 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: -149.400 (S_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: 213 Temperature: 1.300000 Total energy: -817.017904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.017904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.817904 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -191.816 Base-Backbone interact. energy: 0.905 local terms energy: -228.301873 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -151.200 (S_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: 213 Temperature: 1.350000 Total energy: -762.013024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.013024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613024 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -162.482 Base-Backbone interact. energy: 2.589 local terms energy: -190.925514 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1119.213527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.213527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.813527 (E_RNA) where: Base-Base interactions energy: -666.332 where: short stacking energy: -294.174 Base-Backbone interact. energy: 0.015 local terms energy: -303.495679 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -85.164 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1063.238031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.238031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.038031 (E_RNA) where: Base-Base interactions energy: -630.942 where: short stacking energy: -258.499 Base-Backbone interact. energy: -1.180 local terms energy: -279.916112 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1068.970112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.970112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.770112 (E_RNA) where: Base-Base interactions energy: -629.458 where: short stacking energy: -245.828 Base-Backbone interact. energy: -0.682 local terms energy: -287.629843 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -963.173235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.173235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.973235 (E_RNA) where: Base-Base interactions energy: -546.395 where: short stacking energy: -245.497 Base-Backbone interact. energy: -0.578 local terms energy: -265.000460 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -910.712227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.712227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.512227 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -227.531 Base-Backbone interact. energy: -0.327 local terms energy: -238.263579 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -904.463559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.463559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.063559 (E_RNA) where: Base-Base interactions energy: -521.136 where: short stacking energy: -220.753 Base-Backbone interact. energy: -1.046 local terms energy: -232.881526 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -865.584761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.584761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.184761 (E_RNA) where: Base-Base interactions energy: -482.632 where: short stacking energy: -210.100 Base-Backbone interact. energy: -1.109 local terms energy: -232.443583 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -818.112764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.112764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.712764 (E_RNA) where: Base-Base interactions energy: -449.459 where: short stacking energy: -188.047 Base-Backbone interact. energy: -0.550 local terms energy: -218.703193 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: -149.400 (S_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: 214 Temperature: 1.300000 Total energy: -791.299564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.299564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.499564 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.291 local terms energy: -214.351853 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: -145.800 (S_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: 214 Temperature: 1.350000 Total energy: -816.921989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.921989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.521989 (E_RNA) where: Base-Base interactions energy: -463.524 where: short stacking energy: -186.259 Base-Backbone interact. energy: 0.781 local terms energy: -204.778960 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1106.240362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.240362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.840362 (E_RNA) where: Base-Base interactions energy: -657.956 where: short stacking energy: -281.072 Base-Backbone interact. energy: -0.679 local terms energy: -298.205840 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -66.268 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -85.656 Dist. restrs. and SS energy: -149.400 (S_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: 215 Temperature: 0.950000 Total energy: -1085.670078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.670078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.270078 (E_RNA) where: Base-Base interactions energy: -654.401 where: short stacking energy: -239.546 Base-Backbone interact. energy: -1.191 local terms energy: -280.677272 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1037.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.416921 (E_RNA) where: Base-Base interactions energy: -607.027 where: short stacking energy: -252.482 Base-Backbone interact. energy: -0.928 local terms energy: -278.462198 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -965.402167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.402167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.802167 (E_RNA) where: Base-Base interactions energy: -569.254 where: short stacking energy: -224.330 Base-Backbone interact. energy: -1.256 local terms energy: -247.291761 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: -147.600 (S_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: 215 Temperature: 1.100000 Total energy: -886.461670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.461670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.061670 (E_RNA) where: Base-Base interactions energy: -485.509 where: short stacking energy: -222.151 Base-Backbone interact. energy: 0.537 local terms energy: -252.089473 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -875.036960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.036960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.836960 (E_RNA) where: Base-Base interactions energy: -463.091 where: short stacking energy: -200.026 Base-Backbone interact. energy: -0.141 local terms energy: -260.605772 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -898.150355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.150355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.750355 (E_RNA) where: Base-Base interactions energy: -529.544 where: short stacking energy: -209.158 Base-Backbone interact. energy: 0.296 local terms energy: -219.501980 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -816.398932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.398932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.798932 (E_RNA) where: Base-Base interactions energy: -447.811 where: short stacking energy: -186.553 Base-Backbone interact. energy: 0.692 local terms energy: -221.679890 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: -147.600 (S_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: 215 Temperature: 1.300000 Total energy: -813.119052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.119052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.719052 (E_RNA) where: Base-Base interactions energy: -464.668 where: short stacking energy: -191.472 Base-Backbone interact. energy: -1.211 local terms energy: -197.840343 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -149.400 (S_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: 215 Temperature: 1.350000 Total energy: -785.273150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.273150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673150 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.064 local terms energy: -208.830192 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1105.604394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.604394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.204394 (E_RNA) where: Base-Base interactions energy: -659.921 where: short stacking energy: -286.678 Base-Backbone interact. energy: -0.172 local terms energy: -296.111461 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -88.306 Dist. restrs. and SS energy: -149.400 (S_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: -1082.526298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.526298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.326298 (E_RNA) where: Base-Base interactions energy: -636.651 where: short stacking energy: -267.419 Base-Backbone interact. energy: 1.733 local terms energy: -296.408612 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -78.540 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1032.413374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.413374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.013374 (E_RNA) where: Base-Base interactions energy: -593.452 where: short stacking energy: -263.333 Base-Backbone interact. energy: -0.339 local terms energy: -289.221652 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -973.362967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.162967 (E_RNA) where: Base-Base interactions energy: -540.074 where: short stacking energy: -236.032 Base-Backbone interact. energy: 0.069 local terms energy: -282.157689 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -928.257805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.257805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.857805 (E_RNA) where: Base-Base interactions energy: -533.331 where: short stacking energy: -207.259 Base-Backbone interact. energy: -0.628 local terms energy: -244.899197 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -910.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.826020 (E_RNA) where: Base-Base interactions energy: -524.638 where: short stacking energy: -219.507 Base-Backbone interact. energy: -0.306 local terms energy: -235.882046 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -845.776678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.776678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.776678 (E_RNA) where: Base-Base interactions energy: -467.587 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.137 local terms energy: -234.052125 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: -144.000 (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: 216 Temperature: 1.250000 Total energy: -830.480873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.480873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.280873 (E_RNA) where: Base-Base interactions energy: -453.480 where: short stacking energy: -195.137 Base-Backbone interact. energy: -0.990 local terms energy: -224.811039 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -834.437894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.437894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.837894 (E_RNA) where: Base-Base interactions energy: -455.245 where: short stacking energy: -181.412 Base-Backbone interact. energy: 0.078 local terms energy: -231.671226 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: -147.600 (S_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: 216 Temperature: 1.350000 Total energy: -775.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.659639 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -167.682 Base-Backbone interact. energy: -1.761 local terms energy: -212.738490 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1098.390762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.390762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.790762 (E_RNA) where: Base-Base interactions energy: -638.375 where: short stacking energy: -279.218 Base-Backbone interact. energy: -1.306 local terms energy: -311.109088 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -147.600 (S_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: -1093.394154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.394154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.994154 (E_RNA) where: Base-Base interactions energy: -647.409 where: short stacking energy: -262.340 Base-Backbone interact. energy: -0.009 local terms energy: -296.576465 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1069.861360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.861360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.061360 (E_RNA) where: Base-Base interactions energy: -628.202 where: short stacking energy: -270.034 Base-Backbone interact. energy: -0.920 local terms energy: -294.940119 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -987.375844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.975844 (E_RNA) where: Base-Base interactions energy: -564.697 where: short stacking energy: -231.840 Base-Backbone interact. energy: 1.282 local terms energy: -274.561504 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -943.223416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.223416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.023416 (E_RNA) where: Base-Base interactions energy: -533.451 where: short stacking energy: -217.954 Base-Backbone interact. energy: -1.144 local terms energy: -257.429329 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -894.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.692307 (E_RNA) where: Base-Base interactions energy: -483.338 where: short stacking energy: -198.598 Base-Backbone interact. energy: 0.950 local terms energy: -264.304476 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: -147.600 (S_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: 217 Temperature: 1.200000 Total energy: -838.751200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.751200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.951200 (E_RNA) where: Base-Base interactions energy: -451.608 where: short stacking energy: -170.438 Base-Backbone interact. energy: -1.393 local terms energy: -239.950297 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -878.708546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.708546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.308546 (E_RNA) where: Base-Base interactions energy: -466.170 where: short stacking energy: -200.157 Base-Backbone interact. energy: -1.096 local terms energy: -262.042460 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: -149.400 (S_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: 217 Temperature: 1.300000 Total energy: -791.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.433442 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -171.140 Base-Backbone interact. energy: 0.520 local terms energy: -231.196704 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -147.600 (S_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: 217 Temperature: 1.350000 Total energy: -777.992191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.992191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.792191 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.393 local terms energy: -210.205399 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1093.621553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.621553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.221553 (E_RNA) where: Base-Base interactions energy: -646.216 where: short stacking energy: -281.884 Base-Backbone interact. energy: 1.992 local terms energy: -299.997323 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -88.418 Dist. restrs. and SS energy: -149.400 (S_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: -1095.114213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.114213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.714213 (E_RNA) where: Base-Base interactions energy: -655.909 where: short stacking energy: -249.416 Base-Backbone interact. energy: -1.797 local terms energy: -288.008851 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1081.343779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.343779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.143779 (E_RNA) where: Base-Base interactions energy: -649.353 where: short stacking energy: -273.107 Base-Backbone interact. energy: 0.390 local terms energy: -281.180738 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -87.402 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -976.607268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.607268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.007268 (E_RNA) where: Base-Base interactions energy: -560.359 where: short stacking energy: -229.469 Base-Backbone interact. energy: 0.540 local terms energy: -269.188287 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -938.163803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.163803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.963803 (E_RNA) where: Base-Base interactions energy: -527.325 where: short stacking energy: -223.855 Base-Backbone interact. energy: -1.138 local terms energy: -258.501253 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -871.789327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.789327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.589327 (E_RNA) where: Base-Base interactions energy: -470.610 where: short stacking energy: -203.210 Base-Backbone interact. energy: -0.042 local terms energy: -249.936683 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -871.641385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.641385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.641385 (E_RNA) where: Base-Base interactions energy: -480.348 where: short stacking energy: -206.866 Base-Backbone interact. energy: -1.624 local terms energy: -245.669133 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: -144.000 (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: 218 Temperature: 1.250000 Total energy: -826.170433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.170433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.570433 (E_RNA) where: Base-Base interactions energy: -454.991 where: short stacking energy: -181.347 Base-Backbone interact. energy: -0.054 local terms energy: -223.525415 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -147.600 (S_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: 218 Temperature: 1.300000 Total energy: -808.390795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.390795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.390795 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -198.177 Base-Backbone interact. energy: -1.817 local terms energy: -214.201992 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -782.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.062764 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.817 local terms energy: -214.236501 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1096.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.649622 (E_RNA) where: Base-Base interactions energy: -643.244 where: short stacking energy: -280.539 Base-Backbone interact. energy: -0.244 local terms energy: -302.161726 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -63.041 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -77.205 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1106.507328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.507328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.907328 (E_RNA) where: Base-Base interactions energy: -651.451 where: short stacking energy: -269.982 Base-Backbone interact. energy: -0.417 local terms energy: -307.040005 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -87.635 Dist. restrs. and SS energy: -147.600 (S_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: 219 Temperature: 1.000000 Total energy: -1086.085484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.085484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.685484 (E_RNA) where: Base-Base interactions energy: -650.160 where: short stacking energy: -257.845 Base-Backbone interact. energy: -1.341 local terms energy: -285.184828 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -973.461015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.461015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.261015 (E_RNA) where: Base-Base interactions energy: -551.751 where: short stacking energy: -227.072 Base-Backbone interact. energy: -0.741 local terms energy: -269.769232 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -926.586126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.586126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.386126 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -224.999 Base-Backbone interact. energy: -1.824 local terms energy: -253.060745 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -872.816673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.816673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.016673 (E_RNA) where: Base-Base interactions energy: -492.755 where: short stacking energy: -198.407 Base-Backbone interact. energy: 0.750 local terms energy: -235.011408 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: -145.800 (S_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: -855.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.880517 (E_RNA) where: Base-Base interactions energy: -482.793 where: short stacking energy: -194.656 Base-Backbone interact. energy: 0.492 local terms energy: -227.579592 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -823.652792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.652792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.252792 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.804 local terms energy: -216.169763 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -149.400 (S_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: 219 Temperature: 1.300000 Total energy: -779.490396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.490396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.290396 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -175.909 Base-Backbone interact. energy: -0.431 local terms energy: -196.867306 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: -151.200 (S_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: 219 Temperature: 1.350000 Total energy: -758.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847840 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -155.210 Base-Backbone interact. energy: 1.775 local terms energy: -209.129711 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1122.397423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.397423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.797423 (E_RNA) where: Base-Base interactions energy: -648.509 where: short stacking energy: -288.356 Base-Backbone interact. energy: 0.712 local terms energy: -327.000263 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: -147.600 (S_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: 220 Temperature: 0.950000 Total energy: -1070.724278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.724278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.524278 (E_RNA) where: Base-Base interactions energy: -628.158 where: short stacking energy: -252.482 Base-Backbone interact. energy: -0.954 local terms energy: -290.411972 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -79.490 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1066.041263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.041263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.841263 (E_RNA) where: Base-Base interactions energy: -655.585 where: short stacking energy: -249.635 Base-Backbone interact. energy: 1.987 local terms energy: -261.243155 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -990.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.292615 (E_RNA) where: Base-Base interactions energy: -574.971 where: short stacking energy: -222.849 Base-Backbone interact. energy: 1.803 local terms energy: -268.124794 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -898.679416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.679416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.079416 (E_RNA) where: Base-Base interactions energy: -496.709 where: short stacking energy: -182.410 Base-Backbone interact. energy: -0.687 local terms energy: -253.683259 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -881.436102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.436102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.836102 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -205.068 Base-Backbone interact. energy: -0.697 local terms energy: -234.321274 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: -147.600 (S_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: 220 Temperature: 1.200000 Total energy: -866.678676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.678676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.078676 (E_RNA) where: Base-Base interactions energy: -486.222 where: short stacking energy: -211.608 Base-Backbone interact. energy: -0.892 local terms energy: -231.964196 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -848.980740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.980740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.580740 (E_RNA) where: Base-Base interactions energy: -464.666 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.558 local terms energy: -234.356801 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: -149.400 (S_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: 220 Temperature: 1.300000 Total energy: -785.860713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.860713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.460713 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -167.463 Base-Backbone interact. energy: -1.831 local terms energy: -213.353109 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -149.400 (S_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: 220 Temperature: 1.350000 Total energy: -741.284761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.284761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484761 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -163.194 Base-Backbone interact. energy: 4.780 local terms energy: -197.689485 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1114.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.846950 (E_RNA) where: Base-Base interactions energy: -665.816 where: short stacking energy: -279.431 Base-Backbone interact. energy: -0.498 local terms energy: -304.532432 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: -144.000 (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: 221 Temperature: 0.950000 Total energy: -1083.397586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.397586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.997586 (E_RNA) where: Base-Base interactions energy: -629.967 where: short stacking energy: -270.281 Base-Backbone interact. energy: -0.475 local terms energy: -303.555683 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1065.499110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.499110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.299110 (E_RNA) where: Base-Base interactions energy: -637.490 where: short stacking energy: -253.948 Base-Backbone interact. energy: -2.814 local terms energy: -273.995649 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -78.393 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -992.599272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.599272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.399272 (E_RNA) where: Base-Base interactions energy: -576.061 where: short stacking energy: -236.774 Base-Backbone interact. energy: -1.027 local terms energy: -264.311188 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -919.719870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.719870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.119870 (E_RNA) where: Base-Base interactions energy: -519.208 where: short stacking energy: -215.849 Base-Backbone interact. energy: 0.727 local terms energy: -253.638775 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -891.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.746763 (E_RNA) where: Base-Base interactions energy: -479.562 where: short stacking energy: -202.101 Base-Backbone interact. energy: -0.394 local terms energy: -263.790874 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: -147.600 (S_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: 221 Temperature: 1.200000 Total energy: -889.750536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.750536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.350536 (E_RNA) where: Base-Base interactions energy: -496.933 where: short stacking energy: -201.186 Base-Backbone interact. energy: -1.558 local terms energy: -241.859720 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -839.992933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.992933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.192933 (E_RNA) where: Base-Base interactions energy: -478.327 where: short stacking energy: -216.264 Base-Backbone interact. energy: -0.789 local terms energy: -215.077074 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: -145.800 (S_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: 221 Temperature: 1.300000 Total energy: -787.624330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.624330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.224330 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -174.887 Base-Backbone interact. energy: 0.345 local terms energy: -199.336091 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: -149.400 (S_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: 221 Temperature: 1.350000 Total energy: -725.333689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.333689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733689 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -171.715 Base-Backbone interact. energy: 0.309 local terms energy: -167.339177 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1103.534973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.534973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.734973 (E_RNA) where: Base-Base interactions energy: -654.744 where: short stacking energy: -285.066 Base-Backbone interact. energy: -0.534 local terms energy: -302.456790 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1093.287499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.287499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.887499 (E_RNA) where: Base-Base interactions energy: -643.054 where: short stacking energy: -273.916 Base-Backbone interact. energy: -0.670 local terms energy: -300.163037 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1048.895609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.895609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.695609 (E_RNA) where: Base-Base interactions energy: -599.550 where: short stacking energy: -238.077 Base-Backbone interact. energy: -2.834 local terms energy: -295.310854 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -986.835140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.035140 (E_RNA) where: Base-Base interactions energy: -563.553 where: short stacking energy: -243.662 Base-Backbone interact. energy: -0.663 local terms energy: -276.818713 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: -145.800 (S_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: 222 Temperature: 1.100000 Total energy: -948.816546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.816546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.016546 (E_RNA) where: Base-Base interactions energy: -551.037 where: short stacking energy: -222.507 Base-Backbone interact. energy: 0.253 local terms energy: -252.232086 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -901.044158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.044158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.244158 (E_RNA) where: Base-Base interactions energy: -514.104 where: short stacking energy: -217.793 Base-Backbone interact. energy: -0.365 local terms energy: -240.774902 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -825.717957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.717957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.517957 (E_RNA) where: Base-Base interactions energy: -453.856 where: short stacking energy: -183.095 Base-Backbone interact. energy: 0.953 local terms energy: -221.614860 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -858.971902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.971902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.371902 (E_RNA) where: Base-Base interactions energy: -462.392 where: short stacking energy: -213.104 Base-Backbone interact. energy: -0.522 local terms energy: -248.457264 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: -147.600 (S_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: 222 Temperature: 1.300000 Total energy: -792.262556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.262556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.262556 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -190.955 Base-Backbone interact. energy: 0.299 local terms energy: -205.985195 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: -144.000 (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: 222 Temperature: 1.350000 Total energy: -724.864036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664036 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -147.853 Base-Backbone interact. energy: 1.061 local terms energy: -214.593586 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1101.304756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.304756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.104756 (E_RNA) where: Base-Base interactions energy: -650.778 where: short stacking energy: -279.373 Base-Backbone interact. energy: -0.146 local terms energy: -299.180781 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1088.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.860801 (E_RNA) where: Base-Base interactions energy: -632.168 where: short stacking energy: -271.386 Base-Backbone interact. energy: -0.724 local terms energy: -305.968461 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -84.893 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1045.154616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.154616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.954616 (E_RNA) where: Base-Base interactions energy: -634.850 where: short stacking energy: -254.011 Base-Backbone interact. energy: 3.087 local terms energy: -262.191353 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -986.915777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.915777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.515777 (E_RNA) where: Base-Base interactions energy: -587.837 where: short stacking energy: -245.357 Base-Backbone interact. energy: -0.311 local terms energy: -258.367605 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -944.478881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.478881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.878881 (E_RNA) where: Base-Base interactions energy: -542.517 where: short stacking energy: -226.456 Base-Backbone interact. energy: -1.401 local terms energy: -252.960930 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -884.582981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.582981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.982981 (E_RNA) where: Base-Base interactions energy: -501.075 where: short stacking energy: -202.258 Base-Backbone interact. energy: -0.432 local terms energy: -235.476749 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -806.344327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.344327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.944327 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -184.710 Base-Backbone interact. energy: -1.845 local terms energy: -213.192350 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -832.207603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.207603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.007603 (E_RNA) where: Base-Base interactions energy: -465.831 where: short stacking energy: -195.879 Base-Backbone interact. energy: 1.179 local terms energy: -216.355337 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -847.735362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.735362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.535362 (E_RNA) where: Base-Base interactions energy: -465.088 where: short stacking energy: -187.038 Base-Backbone interact. energy: -0.793 local terms energy: -239.654781 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: -142.200 (S_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: -709.443381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.443381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643381 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -151.718 Base-Backbone interact. energy: 1.166 local terms energy: -183.490636 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1114.218048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.218048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.818048 (E_RNA) where: Base-Base interactions energy: -650.537 where: short stacking energy: -257.653 Base-Backbone interact. energy: -0.918 local terms energy: -313.363368 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: -149.400 (S_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: 224 Temperature: 0.950000 Total energy: -1108.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.057075 (E_RNA) where: Base-Base interactions energy: -642.320 where: short stacking energy: -274.325 Base-Backbone interact. energy: -0.620 local terms energy: -314.117868 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -85.348 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1074.366854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.366854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.166854 (E_RNA) where: Base-Base interactions energy: -639.518 where: short stacking energy: -268.539 Base-Backbone interact. energy: -0.353 local terms energy: -283.296474 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -68.983 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -990.607230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.607230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.407230 (E_RNA) where: Base-Base interactions energy: -570.269 where: short stacking energy: -243.662 Base-Backbone interact. energy: 0.387 local terms energy: -269.525313 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -971.605499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.605499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.405499 (E_RNA) where: Base-Base interactions energy: -559.450 where: short stacking energy: -228.996 Base-Backbone interact. energy: 0.304 local terms energy: -261.260351 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -907.374317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.374317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.774317 (E_RNA) where: Base-Base interactions energy: -494.814 where: short stacking energy: -209.537 Base-Backbone interact. energy: 1.519 local terms energy: -266.479049 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: -147.600 (S_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: 224 Temperature: 1.200000 Total energy: -841.276138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.276138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.876138 (E_RNA) where: Base-Base interactions energy: -456.384 where: short stacking energy: -205.253 Base-Backbone interact. energy: -0.603 local terms energy: -234.889113 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -828.641054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.641054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.241054 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -194.983 Base-Backbone interact. energy: -0.784 local terms energy: -217.718485 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: -149.400 (S_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: 224 Temperature: 1.300000 Total energy: -812.594801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.594801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.194801 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -194.015 Base-Backbone interact. energy: -1.675 local terms energy: -227.861826 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -140.400 (S_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: 224 Temperature: 1.350000 Total energy: -739.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084536 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.574 local terms energy: -203.517880 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1090.717618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.717618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.517618 (E_RNA) where: Base-Base interactions energy: -632.798 where: short stacking energy: -270.023 Base-Backbone interact. energy: 0.707 local terms energy: -307.426298 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1089.388889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.388889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.188889 (E_RNA) where: Base-Base interactions energy: -645.173 where: short stacking energy: -268.983 Base-Backbone interact. energy: -1.874 local terms energy: -291.142101 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1062.172910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.172910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.972910 (E_RNA) where: Base-Base interactions energy: -654.676 where: short stacking energy: -239.202 Base-Backbone interact. energy: -1.051 local terms energy: -255.246003 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -988.498657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.498657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.298657 (E_RNA) where: Base-Base interactions energy: -557.842 where: short stacking energy: -245.242 Base-Backbone interact. energy: 0.217 local terms energy: -279.673376 where: bonds (distance) C4'-P energy: -58.568 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -973.901360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.901360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.501360 (E_RNA) where: Base-Base interactions energy: -554.036 where: short stacking energy: -230.100 Base-Backbone interact. energy: 0.665 local terms energy: -271.130088 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -904.517368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.517368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.317368 (E_RNA) where: Base-Base interactions energy: -509.126 where: short stacking energy: -234.145 Base-Backbone interact. energy: -0.956 local terms energy: -243.235763 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -838.618547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.618547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.018547 (E_RNA) where: Base-Base interactions energy: -460.887 where: short stacking energy: -191.425 Base-Backbone interact. energy: 0.210 local terms energy: -230.341759 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: -147.600 (S_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: 225 Temperature: 1.250000 Total energy: -801.874460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.874460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.674460 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -182.756 Base-Backbone interact. energy: 0.464 local terms energy: -223.779441 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -836.779801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.379801 (E_RNA) where: Base-Base interactions energy: -469.828 where: short stacking energy: -186.683 Base-Backbone interact. energy: -0.241 local terms energy: -217.311107 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: -149.400 (S_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: 225 Temperature: 1.350000 Total energy: -750.183588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.183588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.583588 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -159.824 Base-Backbone interact. energy: 0.591 local terms energy: -212.456787 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1110.706777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.706777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.506777 (E_RNA) where: Base-Base interactions energy: -657.117 where: short stacking energy: -263.399 Base-Backbone interact. energy: -1.058 local terms energy: -301.331999 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -84.279 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1079.928493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.928493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.728493 (E_RNA) where: Base-Base interactions energy: -639.544 where: short stacking energy: -265.482 Base-Backbone interact. energy: 0.838 local terms energy: -290.022640 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1060.769469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.769469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.169469 (E_RNA) where: Base-Base interactions energy: -644.279 where: short stacking energy: -253.923 Base-Backbone interact. energy: -1.362 local terms energy: -267.528511 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -968.169129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.169129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.769129 (E_RNA) where: Base-Base interactions energy: -546.620 where: short stacking energy: -239.730 Base-Backbone interact. energy: -0.375 local terms energy: -271.774726 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -967.032977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.032977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.832977 (E_RNA) where: Base-Base interactions energy: -547.567 where: short stacking energy: -233.497 Base-Backbone interact. energy: -1.660 local terms energy: -266.606613 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -871.711288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.711288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.111288 (E_RNA) where: Base-Base interactions energy: -508.382 where: short stacking energy: -209.403 Base-Backbone interact. energy: -1.327 local terms energy: -214.402224 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -147.600 (S_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: 226 Temperature: 1.200000 Total energy: -832.822104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.822104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.222104 (E_RNA) where: Base-Base interactions energy: -453.036 where: short stacking energy: -199.243 Base-Backbone interact. energy: -0.466 local terms energy: -231.719970 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: -147.600 (S_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: 226 Temperature: 1.250000 Total energy: -865.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.873566 (E_RNA) where: Base-Base interactions energy: -478.043 where: short stacking energy: -209.750 Base-Backbone interact. energy: -0.423 local terms energy: -237.407681 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -149.400 (S_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: 226 Temperature: 1.300000 Total energy: -755.313325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.313325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913325 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -170.248 Base-Backbone interact. energy: 1.553 local terms energy: -195.155806 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -149.400 (S_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: 226 Temperature: 1.350000 Total energy: -793.809775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.809775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.009775 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -189.912 Base-Backbone interact. energy: -0.212 local terms energy: -196.626043 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1111.239600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.239600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.839600 (E_RNA) where: Base-Base interactions energy: -673.092 where: short stacking energy: -284.427 Base-Backbone interact. energy: -0.999 local terms energy: -287.748161 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: -149.400 (S_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: 227 Temperature: 0.950000 Total energy: -1072.580544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.580544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.180544 (E_RNA) where: Base-Base interactions energy: -648.408 where: short stacking energy: -263.650 Base-Backbone interact. energy: -0.068 local terms energy: -274.704519 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1066.133139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.133139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.933139 (E_RNA) where: Base-Base interactions energy: -637.285 where: short stacking energy: -256.262 Base-Backbone interact. energy: -0.570 local terms energy: -277.077948 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -988.568946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.568946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.368946 (E_RNA) where: Base-Base interactions energy: -574.497 where: short stacking energy: -246.141 Base-Backbone interact. energy: 0.715 local terms energy: -263.587226 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -952.116251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.116251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.916251 (E_RNA) where: Base-Base interactions energy: -545.842 where: short stacking energy: -218.921 Base-Backbone interact. energy: -1.827 local terms energy: -262.247525 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -856.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.805429 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -193.673 Base-Backbone interact. energy: 1.729 local terms energy: -257.755533 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -854.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429054 (E_RNA) where: Base-Base interactions energy: -471.531 where: short stacking energy: -186.304 Base-Backbone interact. energy: -1.051 local terms energy: -230.846200 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -869.599564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.599564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.999564 (E_RNA) where: Base-Base interactions energy: -493.131 where: short stacking energy: -203.670 Base-Backbone interact. energy: -1.916 local terms energy: -226.952572 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: -147.600 (S_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: 227 Temperature: 1.300000 Total energy: -781.244310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.244310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.244310 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -177.881 Base-Backbone interact. energy: 1.927 local terms energy: -211.912547 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: -144.000 (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: 227 Temperature: 1.350000 Total energy: -799.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.556793 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.538 local terms energy: -212.721425 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1110.669500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.669500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.069500 (E_RNA) where: Base-Base interactions energy: -673.341 where: short stacking energy: -274.691 Base-Backbone interact. energy: -0.401 local terms energy: -289.327281 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -83.802 Dist. restrs. and SS energy: -147.600 (S_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: 228 Temperature: 0.950000 Total energy: -1079.957435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.957435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.757435 (E_RNA) where: Base-Base interactions energy: -626.180 where: short stacking energy: -263.659 Base-Backbone interact. energy: -0.283 local terms energy: -302.293981 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1081.607773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.607773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.207773 (E_RNA) where: Base-Base interactions energy: -655.193 where: short stacking energy: -255.244 Base-Backbone interact. energy: 0.876 local terms energy: -277.891586 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -987.954342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.954342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.554342 (E_RNA) where: Base-Base interactions energy: -584.614 where: short stacking energy: -245.277 Base-Backbone interact. energy: -1.244 local terms energy: -252.695958 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -946.850583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.850583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.650583 (E_RNA) where: Base-Base interactions energy: -525.082 where: short stacking energy: -231.385 Base-Backbone interact. energy: -2.252 local terms energy: -268.316564 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -881.134098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.134098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.734098 (E_RNA) where: Base-Base interactions energy: -472.403 where: short stacking energy: -206.145 Base-Backbone interact. energy: -1.088 local terms energy: -258.242644 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -872.837086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.837086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.037086 (E_RNA) where: Base-Base interactions energy: -498.137 where: short stacking energy: -215.120 Base-Backbone interact. energy: -1.176 local terms energy: -227.724560 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -828.383809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.383809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.383809 (E_RNA) where: Base-Base interactions energy: -455.223 where: short stacking energy: -187.444 Base-Backbone interact. energy: -0.796 local terms energy: -228.365162 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: -144.000 (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: 228 Temperature: 1.300000 Total energy: -823.897549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.897549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.097549 (E_RNA) where: Base-Base interactions energy: -451.465 where: short stacking energy: -195.869 Base-Backbone interact. energy: 2.510 local terms energy: -229.142791 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: -145.800 (S_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: 228 Temperature: 1.350000 Total energy: -717.104744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.104744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.704744 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.263 local terms energy: -176.515436 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1112.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.470831 (E_RNA) where: Base-Base interactions energy: -658.147 where: short stacking energy: -271.741 Base-Backbone interact. energy: -0.951 local terms energy: -302.372822 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -84.258 Dist. restrs. and SS energy: -151.200 (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: 229 Temperature: 0.950000 Total energy: -1099.882210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.882210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.482210 (E_RNA) where: Base-Base interactions energy: -659.075 where: short stacking energy: -261.721 Base-Backbone interact. energy: -1.933 local terms energy: -289.474115 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1066.614256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.614256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.214256 (E_RNA) where: Base-Base interactions energy: -633.787 where: short stacking energy: -265.833 Base-Backbone interact. energy: 0.313 local terms energy: -283.739309 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -985.621289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.621289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.421289 (E_RNA) where: Base-Base interactions energy: -571.470 where: short stacking energy: -232.501 Base-Backbone interact. energy: -0.932 local terms energy: -262.018619 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -973.884393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.884393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.484393 (E_RNA) where: Base-Base interactions energy: -560.162 where: short stacking energy: -240.789 Base-Backbone interact. energy: -0.471 local terms energy: -263.850950 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -75.602 Dist. restrs. and SS energy: -149.400 (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: 229 Temperature: 1.150000 Total energy: -871.854703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.854703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.454703 (E_RNA) where: Base-Base interactions energy: -481.577 where: short stacking energy: -210.391 Base-Backbone interact. energy: -1.402 local terms energy: -239.475431 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -833.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.243222 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -179.172 Base-Backbone interact. energy: -0.138 local terms energy: -227.797549 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -857.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.709623 (E_RNA) where: Base-Base interactions energy: -480.448 where: short stacking energy: -188.679 Base-Backbone interact. energy: -1.371 local terms energy: -225.890993 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: -149.400 (S_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: 229 Temperature: 1.300000 Total energy: -819.237603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.237603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.437603 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -204.945 Base-Backbone interact. energy: -0.293 local terms energy: -220.225863 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: -145.800 (S_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: 229 Temperature: 1.350000 Total energy: -699.734038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.734038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334038 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.245 local terms energy: -183.427724 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1110.065184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.065184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.665184 (E_RNA) where: Base-Base interactions energy: -677.102 where: short stacking energy: -271.138 Base-Backbone interact. energy: 0.217 local terms energy: -283.780083 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -74.520 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1097.657639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.657639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.457639 (E_RNA) where: Base-Base interactions energy: -645.936 where: short stacking energy: -273.791 Base-Backbone interact. energy: -0.558 local terms energy: -299.963877 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -81.733 Dist. restrs. and SS energy: -151.200 (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: 230 Temperature: 1.000000 Total energy: -1061.737469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.537469 (E_RNA) where: Base-Base interactions energy: -629.193 where: short stacking energy: -266.665 Base-Backbone interact. energy: 0.443 local terms energy: -281.787057 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -978.941157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.941157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.141157 (E_RNA) where: Base-Base interactions energy: -573.148 where: short stacking energy: -228.925 Base-Backbone interact. energy: -1.662 local terms energy: -258.330674 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: -145.800 (S_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: 230 Temperature: 1.100000 Total energy: -945.760422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.760422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.160422 (E_RNA) where: Base-Base interactions energy: -549.517 where: short stacking energy: -222.178 Base-Backbone interact. energy: -0.253 local terms energy: -248.389767 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -855.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.075280 (E_RNA) where: Base-Base interactions energy: -458.601 where: short stacking energy: -204.257 Base-Backbone interact. energy: -0.892 local terms energy: -250.582345 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -864.681096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.681096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.081096 (E_RNA) where: Base-Base interactions energy: -485.527 where: short stacking energy: -213.418 Base-Backbone interact. energy: -1.718 local terms energy: -229.836081 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: -147.600 (S_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: 230 Temperature: 1.250000 Total energy: -839.509148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.509148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.509148 (E_RNA) where: Base-Base interactions energy: -475.583 where: short stacking energy: -209.037 Base-Backbone interact. energy: 1.224 local terms energy: -221.149862 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -144.000 (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: 230 Temperature: 1.300000 Total energy: -699.302850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.302850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902850 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -151.938 Base-Backbone interact. energy: -2.045 local terms energy: -173.741064 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: -140.400 (S_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: 230 Temperature: 1.350000 Total energy: -805.574343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.574343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.174343 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -194.917 Base-Backbone interact. energy: 0.505 local terms energy: -215.666618 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1110.913574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.913574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.313574 (E_RNA) where: Base-Base interactions energy: -665.253 where: short stacking energy: -256.850 Base-Backbone interact. energy: -0.880 local terms energy: -297.180461 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: -147.600 (S_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: 231 Temperature: 0.950000 Total energy: -1066.330324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.330324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.530324 (E_RNA) where: Base-Base interactions energy: -616.355 where: short stacking energy: -263.802 Base-Backbone interact. energy: 0.405 local terms energy: -304.580543 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -76.094 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -1053.518840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.518840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.318840 (E_RNA) where: Base-Base interactions energy: -620.120 where: short stacking energy: -255.730 Base-Backbone interact. energy: -2.964 local terms energy: -279.234915 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -77.857 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -986.050365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.050365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.850365 (E_RNA) where: Base-Base interactions energy: -567.505 where: short stacking energy: -233.143 Base-Backbone interact. energy: -0.779 local terms energy: -266.566070 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -936.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.865017 (E_RNA) where: Base-Base interactions energy: -530.085 where: short stacking energy: -222.485 Base-Backbone interact. energy: -1.866 local terms energy: -254.914501 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -62.527 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -906.683405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.683405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.083405 (E_RNA) where: Base-Base interactions energy: -501.501 where: short stacking energy: -212.370 Base-Backbone interact. energy: 1.176 local terms energy: -258.758189 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: -147.600 (S_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: 231 Temperature: 1.200000 Total energy: -852.470461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.470461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.070461 (E_RNA) where: Base-Base interactions energy: -485.321 where: short stacking energy: -201.867 Base-Backbone interact. energy: -3.986 local terms energy: -213.763509 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -863.494852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.494852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.894852 (E_RNA) where: Base-Base interactions energy: -493.264 where: short stacking energy: -204.475 Base-Backbone interact. energy: -0.293 local terms energy: -222.337750 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: -147.600 (S_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: 231 Temperature: 1.300000 Total energy: -738.503268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.503268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903268 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.348 local terms energy: -204.785683 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -138.600 (S_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: 231 Temperature: 1.350000 Total energy: -763.771922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.771922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.971922 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -193.441 Base-Backbone interact. energy: 0.063 local terms energy: -203.446517 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1098.686662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.686662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.286662 (E_RNA) where: Base-Base interactions energy: -656.486 where: short stacking energy: -256.260 Base-Backbone interact. energy: -0.726 local terms energy: -292.074665 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -79.859 Dist. restrs. and SS energy: -149.400 (S_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: 232 Temperature: 0.950000 Total energy: -1065.327017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.327017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.927017 (E_RNA) where: Base-Base interactions energy: -631.992 where: short stacking energy: -263.707 Base-Backbone interact. energy: -0.249 local terms energy: -283.686121 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1063.836271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.836271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.436271 (E_RNA) where: Base-Base interactions energy: -623.822 where: short stacking energy: -263.078 Base-Backbone interact. energy: -1.427 local terms energy: -289.187967 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -966.988589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.988589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.588589 (E_RNA) where: Base-Base interactions energy: -565.913 where: short stacking energy: -234.251 Base-Backbone interact. energy: 3.275 local terms energy: -254.950773 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -977.822336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.822336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.622336 (E_RNA) where: Base-Base interactions energy: -565.049 where: short stacking energy: -243.564 Base-Backbone interact. energy: -0.528 local terms energy: -261.045502 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -883.385211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.385211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785211 (E_RNA) where: Base-Base interactions energy: -480.818 where: short stacking energy: -210.718 Base-Backbone interact. energy: 0.205 local terms energy: -255.172004 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: -147.600 (S_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: 232 Temperature: 1.200000 Total energy: -854.853063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.853063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.253063 (E_RNA) where: Base-Base interactions energy: -464.360 where: short stacking energy: -203.139 Base-Backbone interact. energy: -0.902 local terms energy: -241.991203 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: -147.600 (S_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: 232 Temperature: 1.250000 Total energy: -831.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.139952 (E_RNA) where: Base-Base interactions energy: -467.241 where: short stacking energy: -190.372 Base-Backbone interact. energy: -0.474 local terms energy: -214.424818 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: -149.400 (S_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: 232 Temperature: 1.300000 Total energy: -777.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.026989 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.304 local terms energy: -211.438921 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: -145.800 (S_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: -739.664013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.664013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264013 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.746 local terms energy: -215.875529 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1115.819980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.819980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.419980 (E_RNA) where: Base-Base interactions energy: -664.457 where: short stacking energy: -259.580 Base-Backbone interact. energy: -2.419 local terms energy: -299.544491 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -81.931 Dist. restrs. and SS energy: -149.400 (S_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: 233 Temperature: 0.950000 Total energy: -1074.222523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.222523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.622523 (E_RNA) where: Base-Base interactions energy: -628.549 where: short stacking energy: -251.427 Base-Backbone interact. energy: -1.414 local terms energy: -296.659245 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -1059.196974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.196974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.596974 (E_RNA) where: Base-Base interactions energy: -626.356 where: short stacking energy: -265.096 Base-Backbone interact. energy: -1.086 local terms energy: -284.155466 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -81.843 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1009.214831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.214831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.814831 (E_RNA) where: Base-Base interactions energy: -579.032 where: short stacking energy: -245.888 Base-Backbone interact. energy: -0.950 local terms energy: -279.833494 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -970.737790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.937790 (E_RNA) where: Base-Base interactions energy: -553.337 where: short stacking energy: -238.385 Base-Backbone interact. energy: 0.160 local terms energy: -271.760645 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -903.917556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.917556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.717556 (E_RNA) where: Base-Base interactions energy: -501.608 where: short stacking energy: -218.005 Base-Backbone interact. energy: -0.915 local terms energy: -250.195045 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -845.029344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.029344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.629344 (E_RNA) where: Base-Base interactions energy: -463.015 where: short stacking energy: -199.018 Base-Backbone interact. energy: 3.665 local terms energy: -236.278854 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -812.157919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.157919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.557919 (E_RNA) where: Base-Base interactions energy: -471.967 where: short stacking energy: -192.444 Base-Backbone interact. energy: -1.413 local terms energy: -191.177309 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -147.600 (S_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: 233 Temperature: 1.300000 Total energy: -787.958598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.958598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.758598 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -169.379 Base-Backbone interact. energy: 0.176 local terms energy: -214.999922 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: -151.200 (S_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: -723.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894917 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -172.514 Base-Backbone interact. energy: 0.892 local terms energy: -185.045490 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 0.900000 Total energy: -1134.634965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.634965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.034965 (E_RNA) where: Base-Base interactions energy: -684.454 where: short stacking energy: -277.142 Base-Backbone interact. energy: -1.260 local terms energy: -301.321230 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -147.600 (S_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: 234 Temperature: 0.950000 Total energy: -1076.969569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.969569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.569569 (E_RNA) where: Base-Base interactions energy: -645.745 where: short stacking energy: -249.984 Base-Backbone interact. energy: -0.201 local terms energy: -281.622992 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1080.146140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.146140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.746140 (E_RNA) where: Base-Base interactions energy: -641.107 where: short stacking energy: -285.535 Base-Backbone interact. energy: -0.498 local terms energy: -289.140943 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -89.998 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -973.612909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.612909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.412909 (E_RNA) where: Base-Base interactions energy: -564.451 where: short stacking energy: -229.329 Base-Backbone interact. energy: -2.013 local terms energy: -255.948593 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -977.791036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.991036 (E_RNA) where: Base-Base interactions energy: -556.218 where: short stacking energy: -240.771 Base-Backbone interact. energy: 0.300 local terms energy: -276.073601 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -894.950596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.950596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.950596 (E_RNA) where: Base-Base interactions energy: -501.222 where: short stacking energy: -211.476 Base-Backbone interact. energy: -0.946 local terms energy: -248.783344 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 1.200000 Total energy: -842.563887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.563887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.963887 (E_RNA) where: Base-Base interactions energy: -469.849 where: short stacking energy: -200.537 Base-Backbone interact. energy: -1.044 local terms energy: -224.070820 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: -147.600 (S_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: 234 Temperature: 1.250000 Total energy: -836.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.137591 (E_RNA) where: Base-Base interactions energy: -464.241 where: short stacking energy: -195.361 Base-Backbone interact. energy: -1.153 local terms energy: -226.743556 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 1.300000 Total energy: -819.294488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.294488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.094488 (E_RNA) where: Base-Base interactions energy: -447.976 where: short stacking energy: -183.424 Base-Backbone interact. energy: -0.565 local terms energy: -228.552949 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -142.200 (S_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: -728.332565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.332565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732565 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.466 local terms energy: -193.332750 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1137.137682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.137682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.937682 (E_RNA) where: Base-Base interactions energy: -685.801 where: short stacking energy: -266.795 Base-Backbone interact. energy: -0.988 local terms energy: -299.149241 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1100.926435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.926435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.726435 (E_RNA) where: Base-Base interactions energy: -661.798 where: short stacking energy: -272.077 Base-Backbone interact. energy: -1.292 local terms energy: -286.636626 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -86.218 Dist. restrs. and SS energy: -151.200 (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: 235 Temperature: 1.000000 Total energy: -1071.228188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.228188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.828188 (E_RNA) where: Base-Base interactions energy: -643.178 where: short stacking energy: -262.318 Base-Backbone interact. energy: -0.473 local terms energy: -278.177534 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -996.034499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.034499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.834499 (E_RNA) where: Base-Base interactions energy: -590.481 where: short stacking energy: -250.652 Base-Backbone interact. energy: -0.658 local terms energy: -253.694592 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -939.895757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.895757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.695757 (E_RNA) where: Base-Base interactions energy: -540.236 where: short stacking energy: -216.343 Base-Backbone interact. energy: 0.707 local terms energy: -249.167291 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -917.569127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.569127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.369127 (E_RNA) where: Base-Base interactions energy: -512.048 where: short stacking energy: -214.549 Base-Backbone interact. energy: -0.427 local terms energy: -253.894927 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -57.520 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -834.677411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.677411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.477411 (E_RNA) where: Base-Base interactions energy: -471.712 where: short stacking energy: -192.425 Base-Backbone interact. energy: 0.526 local terms energy: -221.292086 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -861.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.619575 (E_RNA) where: Base-Base interactions energy: -490.351 where: short stacking energy: -193.873 Base-Backbone interact. energy: 0.637 local terms energy: -227.905379 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: -144.000 (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: 235 Temperature: 1.300000 Total energy: -792.598988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.598988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.398988 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.992 local terms energy: -200.259189 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: -142.200 (S_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: -737.303642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.303642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903642 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -167.471 Base-Backbone interact. energy: 0.160 local terms energy: -191.038874 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1113.717375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.717375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.517375 (E_RNA) where: Base-Base interactions energy: -657.111 where: short stacking energy: -249.643 Base-Backbone interact. energy: -1.096 local terms energy: -304.310818 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1098.875126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.875126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.475126 (E_RNA) where: Base-Base interactions energy: -666.108 where: short stacking energy: -277.172 Base-Backbone interact. energy: -0.411 local terms energy: -282.955686 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -86.106 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1049.022844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.822844 (E_RNA) where: Base-Base interactions energy: -632.298 where: short stacking energy: -270.110 Base-Backbone interact. energy: -0.885 local terms energy: -264.639986 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1006.890464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.890464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.690464 (E_RNA) where: Base-Base interactions energy: -608.466 where: short stacking energy: -247.980 Base-Backbone interact. energy: -0.378 local terms energy: -246.846073 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -964.957467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.357467 (E_RNA) where: Base-Base interactions energy: -562.266 where: short stacking energy: -251.430 Base-Backbone interact. energy: -0.413 local terms energy: -254.678519 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -924.943893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.943893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.943893 (E_RNA) where: Base-Base interactions energy: -540.166 where: short stacking energy: -233.528 Base-Backbone interact. energy: -0.737 local terms energy: -240.040981 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: -144.000 (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: 236 Temperature: 1.200000 Total energy: -874.401652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.401652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.801652 (E_RNA) where: Base-Base interactions energy: -503.611 where: short stacking energy: -214.002 Base-Backbone interact. energy: -0.117 local terms energy: -223.072785 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: -147.600 (S_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: 236 Temperature: 1.250000 Total energy: -813.208495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.208495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.408495 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.304 local terms energy: -231.006505 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: -145.800 (S_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: -801.539402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.539402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.939402 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -182.500 Base-Backbone interact. energy: -1.063 local terms energy: -220.704242 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -147.600 (S_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: 236 Temperature: 1.350000 Total energy: -799.013390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.013390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.013390 (E_RNA) where: Base-Base interactions energy: -457.574 where: short stacking energy: -184.970 Base-Backbone interact. energy: -0.580 local terms energy: -196.859570 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: -144.000 (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: 237 Temperature: 0.900000 Total energy: -1110.045199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.045199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.645199 (E_RNA) where: Base-Base interactions energy: -664.648 where: short stacking energy: -260.319 Base-Backbone interact. energy: -0.233 local terms energy: -295.763847 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -76.149 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1112.681641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.681641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.481641 (E_RNA) where: Base-Base interactions energy: -666.708 where: short stacking energy: -300.661 Base-Backbone interact. energy: -0.335 local terms energy: -294.439029 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -89.921 Dist. restrs. and SS energy: -151.200 (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: 237 Temperature: 1.000000 Total energy: -1072.650063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.650063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.250063 (E_RNA) where: Base-Base interactions energy: -625.479 where: short stacking energy: -260.982 Base-Backbone interact. energy: 0.237 local terms energy: -298.008651 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -986.639740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.639740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.439740 (E_RNA) where: Base-Base interactions energy: -570.648 where: short stacking energy: -247.022 Base-Backbone interact. energy: -0.653 local terms energy: -264.138500 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -964.199358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.199358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.999358 (E_RNA) where: Base-Base interactions energy: -563.468 where: short stacking energy: -225.074 Base-Backbone interact. energy: -0.527 local terms energy: -249.004096 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -868.091974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.091974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.491974 (E_RNA) where: Base-Base interactions energy: -482.961 where: short stacking energy: -202.301 Base-Backbone interact. energy: -1.933 local terms energy: -235.598221 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -878.352094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.352094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.952094 (E_RNA) where: Base-Base interactions energy: -500.623 where: short stacking energy: -217.647 Base-Backbone interact. energy: 1.140 local terms energy: -229.468595 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -811.522027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.522027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.122027 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -182.419 Base-Backbone interact. energy: 1.688 local terms energy: -234.517201 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: -149.400 (S_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: -823.630701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.630701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.230701 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -188.473 Base-Backbone interact. energy: -2.076 local terms energy: -222.398802 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: -149.400 (S_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: 237 Temperature: 1.350000 Total energy: -788.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.692236 (E_RNA) where: Base-Base interactions energy: -447.432 where: short stacking energy: -188.061 Base-Backbone interact. energy: -0.999 local terms energy: -190.260916 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1123.400928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.400928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.000928 (E_RNA) where: Base-Base interactions energy: -667.963 where: short stacking energy: -286.820 Base-Backbone interact. energy: -1.180 local terms energy: -304.857523 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -88.828 Dist. restrs. and SS energy: -149.400 (S_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: 238 Temperature: 0.950000 Total energy: -1084.749334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.749334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.349334 (E_RNA) where: Base-Base interactions energy: -651.900 where: short stacking energy: -251.565 Base-Backbone interact. energy: -0.873 local terms energy: -282.576081 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1033.351705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.351705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.151705 (E_RNA) where: Base-Base interactions energy: -589.106 where: short stacking energy: -224.048 Base-Backbone interact. energy: 0.051 local terms energy: -293.096897 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -979.310220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.310220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.710220 (E_RNA) where: Base-Base interactions energy: -558.381 where: short stacking energy: -244.275 Base-Backbone interact. energy: -1.546 local terms energy: -271.783429 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -905.005837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.005837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.605837 (E_RNA) where: Base-Base interactions energy: -515.628 where: short stacking energy: -214.344 Base-Backbone interact. energy: 0.507 local terms energy: -240.485116 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -934.900555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.900555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.300555 (E_RNA) where: Base-Base interactions energy: -529.966 where: short stacking energy: -216.555 Base-Backbone interact. energy: -0.404 local terms energy: -256.930686 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -147.600 (S_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: 238 Temperature: 1.200000 Total energy: -851.419383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.419383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.019383 (E_RNA) where: Base-Base interactions energy: -479.822 where: short stacking energy: -200.885 Base-Backbone interact. energy: 1.289 local terms energy: -223.486759 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -838.102704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.102704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.502704 (E_RNA) where: Base-Base interactions energy: -458.008 where: short stacking energy: -176.000 Base-Backbone interact. energy: -0.638 local terms energy: -231.856265 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -147.600 (S_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: 238 Temperature: 1.300000 Total energy: -825.126492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.126492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.526492 (E_RNA) where: Base-Base interactions energy: -457.846 where: short stacking energy: -187.728 Base-Backbone interact. energy: 0.689 local terms energy: -220.369082 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -147.600 (S_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: -838.060877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.060877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.860877 (E_RNA) where: Base-Base interactions energy: -462.041 where: short stacking energy: -206.483 Base-Backbone interact. energy: -0.619 local terms energy: -224.201365 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1108.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.988863 (E_RNA) where: Base-Base interactions energy: -658.453 where: short stacking energy: -283.783 Base-Backbone interact. energy: -0.493 local terms energy: -300.042365 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: -149.400 (S_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: 239 Temperature: 0.950000 Total energy: -1092.894663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.894663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.294663 (E_RNA) where: Base-Base interactions energy: -653.270 where: short stacking energy: -264.414 Base-Backbone interact. energy: -0.802 local terms energy: -291.223090 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: -147.600 (S_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: 239 Temperature: 1.000000 Total energy: -1037.761911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.761911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.361911 (E_RNA) where: Base-Base interactions energy: -623.834 where: short stacking energy: -255.669 Base-Backbone interact. energy: -0.848 local terms energy: -263.679653 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -952.368278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.368278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.568278 (E_RNA) where: Base-Base interactions energy: -548.470 where: short stacking energy: -232.350 Base-Backbone interact. energy: -0.046 local terms energy: -258.052216 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: -145.800 (S_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: 239 Temperature: 1.100000 Total energy: -995.478487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.478487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.278487 (E_RNA) where: Base-Base interactions energy: -589.824 where: short stacking energy: -249.132 Base-Backbone interact. energy: -0.557 local terms energy: -253.897625 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -951.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.337996 (E_RNA) where: Base-Base interactions energy: -545.470 where: short stacking energy: -217.218 Base-Backbone interact. energy: 0.079 local terms energy: -258.946475 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: -147.600 (S_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: 239 Temperature: 1.200000 Total energy: -863.312087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.712087 (E_RNA) where: Base-Base interactions energy: -483.567 where: short stacking energy: -191.412 Base-Backbone interact. energy: -1.474 local terms energy: -230.670428 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -147.600 (S_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: 239 Temperature: 1.250000 Total energy: -787.665886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.665886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865886 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.716 local terms energy: -230.644594 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -145.800 (S_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: -816.314935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.314935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.914935 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -189.185 Base-Backbone interact. energy: -0.691 local terms energy: -217.163703 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: -149.400 (S_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: -810.030712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.030712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.430712 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -187.536 Base-Backbone interact. energy: 0.758 local terms energy: -230.311556 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1108.994109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.994109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.394109 (E_RNA) where: Base-Base interactions energy: -653.526 where: short stacking energy: -255.220 Base-Backbone interact. energy: -0.402 local terms energy: -307.465812 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1084.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.973731 (E_RNA) where: Base-Base interactions energy: -638.456 where: short stacking energy: -259.448 Base-Backbone interact. energy: -1.234 local terms energy: -293.284468 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -971.231988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.231988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.031988 (E_RNA) where: Base-Base interactions energy: -546.864 where: short stacking energy: -242.318 Base-Backbone interact. energy: -0.731 local terms energy: -272.437248 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1002.133405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.133405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.733405 (E_RNA) where: Base-Base interactions energy: -589.479 where: short stacking energy: -257.416 Base-Backbone interact. energy: -1.658 local terms energy: -261.596900 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -939.838007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.838007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.238007 (E_RNA) where: Base-Base interactions energy: -520.959 where: short stacking energy: -224.016 Base-Backbone interact. energy: -0.662 local terms energy: -270.617073 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -956.282168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.282168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.082168 (E_RNA) where: Base-Base interactions energy: -539.386 where: short stacking energy: -215.703 Base-Backbone interact. energy: -3.373 local terms energy: -262.324088 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -843.988807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.988807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.588807 (E_RNA) where: Base-Base interactions energy: -473.015 where: short stacking energy: -199.728 Base-Backbone interact. energy: 0.754 local terms energy: -222.327853 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -840.217507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.217507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.617507 (E_RNA) where: Base-Base interactions energy: -466.114 where: short stacking energy: -196.478 Base-Backbone interact. energy: 0.465 local terms energy: -226.968134 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: -147.600 (S_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: -814.942850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.942850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.742850 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -180.706 Base-Backbone interact. energy: 1.419 local terms energy: -225.229207 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -151.200 (S_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: -797.267611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.267611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.267611 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.626 local terms energy: -224.803723 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: -144.000 (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: 241 Temperature: 0.900000 Total energy: -1114.196691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.196691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.796691 (E_RNA) where: Base-Base interactions energy: -663.186 where: short stacking energy: -274.692 Base-Backbone interact. energy: -1.108 local terms energy: -300.502390 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1075.813089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.813089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.213089 (E_RNA) where: Base-Base interactions energy: -635.350 where: short stacking energy: -261.963 Base-Backbone interact. energy: -1.878 local terms energy: -290.985201 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -979.248162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.248162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.648162 (E_RNA) where: Base-Base interactions energy: -547.726 where: short stacking energy: -244.788 Base-Backbone interact. energy: -1.272 local terms energy: -282.650548 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1007.803323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.803323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.203323 (E_RNA) where: Base-Base interactions energy: -608.541 where: short stacking energy: -243.630 Base-Backbone interact. energy: -1.224 local terms energy: -250.439049 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: -147.600 (S_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: -898.461434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.461434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.261434 (E_RNA) where: Base-Base interactions energy: -507.345 where: short stacking energy: -206.929 Base-Backbone interact. energy: -2.844 local terms energy: -237.073070 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -949.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.997106 (E_RNA) where: Base-Base interactions energy: -548.511 where: short stacking energy: -240.995 Base-Backbone interact. energy: 1.313 local terms energy: -258.799514 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: -144.000 (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: 241 Temperature: 1.200000 Total energy: -842.262689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.262689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.662689 (E_RNA) where: Base-Base interactions energy: -462.681 where: short stacking energy: -197.383 Base-Backbone interact. energy: -2.959 local terms energy: -229.022741 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -147.600 (S_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: 241 Temperature: 1.250000 Total energy: -847.561927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.561927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961927 (E_RNA) where: Base-Base interactions energy: -471.198 where: short stacking energy: -207.732 Base-Backbone interact. energy: 2.694 local terms energy: -231.458265 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: -147.600 (S_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: -805.472553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.472553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.072553 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -171.479 Base-Backbone interact. energy: 0.571 local terms energy: -232.773987 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: -149.400 (S_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: -790.715898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.715898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.915898 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.583 local terms energy: -228.517846 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1106.684996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.684996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.284996 (E_RNA) where: Base-Base interactions energy: -660.156 where: short stacking energy: -267.365 Base-Backbone interact. energy: -1.010 local terms energy: -296.118263 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1071.385150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.385150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.985150 (E_RNA) where: Base-Base interactions energy: -638.466 where: short stacking energy: -270.365 Base-Backbone interact. energy: -0.950 local terms energy: -282.569300 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -78.284 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1005.544220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.544220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.144220 (E_RNA) where: Base-Base interactions energy: -596.984 where: short stacking energy: -233.272 Base-Backbone interact. energy: -2.217 local terms energy: -256.942728 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -938.210515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.210515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.010515 (E_RNA) where: Base-Base interactions energy: -533.532 where: short stacking energy: -238.479 Base-Backbone interact. energy: -0.806 local terms energy: -252.672318 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -989.881864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.881864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.081864 (E_RNA) where: Base-Base interactions energy: -575.733 where: short stacking energy: -226.543 Base-Backbone interact. energy: -0.287 local terms energy: -268.062270 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -917.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.736013 (E_RNA) where: Base-Base interactions energy: -503.485 where: short stacking energy: -220.978 Base-Backbone interact. energy: -0.805 local terms energy: -265.446061 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -147.600 (S_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: 242 Temperature: 1.200000 Total energy: -885.845468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.845468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.445468 (E_RNA) where: Base-Base interactions energy: -484.164 where: short stacking energy: -208.859 Base-Backbone interact. energy: -0.192 local terms energy: -252.089236 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -839.724449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.724449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.924449 (E_RNA) where: Base-Base interactions energy: -466.254 where: short stacking energy: -209.729 Base-Backbone interact. energy: -1.425 local terms energy: -226.245507 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: -145.800 (S_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: -787.057472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.057472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.457472 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -180.868 Base-Backbone interact. energy: 1.849 local terms energy: -223.280390 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: -147.600 (S_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: -791.017714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.017714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.017714 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.246 local terms energy: -207.354433 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: -144.000 (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: 243 Temperature: 0.900000 Total energy: -1116.298308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.298308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.098308 (E_RNA) where: Base-Base interactions energy: -667.484 where: short stacking energy: -255.903 Base-Backbone interact. energy: -1.363 local terms energy: -296.251317 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1094.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.039039 (E_RNA) where: Base-Base interactions energy: -641.042 where: short stacking energy: -275.204 Base-Backbone interact. energy: -2.158 local terms energy: -299.838828 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -84.978 Dist. restrs. and SS energy: -151.200 (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: 243 Temperature: 1.000000 Total energy: -1025.022879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.022879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.622879 (E_RNA) where: Base-Base interactions energy: -598.949 where: short stacking energy: -238.984 Base-Backbone interact. energy: -0.440 local terms energy: -276.233269 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -67.202 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -997.814971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.814971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.014971 (E_RNA) where: Base-Base interactions energy: -580.214 where: short stacking energy: -242.920 Base-Backbone interact. energy: -1.759 local terms energy: -270.042604 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -948.895110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.895110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.695110 (E_RNA) where: Base-Base interactions energy: -543.869 where: short stacking energy: -223.244 Base-Backbone interact. energy: -1.090 local terms energy: -252.735887 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -914.252804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.252804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.852804 (E_RNA) where: Base-Base interactions energy: -499.626 where: short stacking energy: -203.073 Base-Backbone interact. energy: -1.799 local terms energy: -263.427697 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -853.720168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.720168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.920168 (E_RNA) where: Base-Base interactions energy: -464.713 where: short stacking energy: -206.250 Base-Backbone interact. energy: -0.544 local terms energy: -242.663354 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -842.155694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.155694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.155694 (E_RNA) where: Base-Base interactions energy: -469.365 where: short stacking energy: -206.982 Base-Backbone interact. energy: -0.911 local terms energy: -227.879331 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -144.000 (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: 243 Temperature: 1.300000 Total energy: -799.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.488334 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -177.456 Base-Backbone interact. energy: -0.443 local terms energy: -211.538778 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -145.800 (S_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: -792.566974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.566974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.966974 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.142 local terms energy: -205.692782 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1109.945649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.945649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.545649 (E_RNA) where: Base-Base interactions energy: -672.560 where: short stacking energy: -274.363 Base-Backbone interact. energy: -0.772 local terms energy: -287.212885 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1070.077918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.077918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.677918 (E_RNA) where: Base-Base interactions energy: -638.672 where: short stacking energy: -259.168 Base-Backbone interact. energy: -1.724 local terms energy: -280.281901 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1041.663984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.663984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.263984 (E_RNA) where: Base-Base interactions energy: -631.627 where: short stacking energy: -260.273 Base-Backbone interact. energy: 1.818 local terms energy: -262.455102 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1003.892120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.892120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.692120 (E_RNA) where: Base-Base interactions energy: -584.321 where: short stacking energy: -241.918 Base-Backbone interact. energy: 1.225 local terms energy: -269.595982 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -922.221612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.221612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.021612 (E_RNA) where: Base-Base interactions energy: -510.464 where: short stacking energy: -210.137 Base-Backbone interact. energy: -1.093 local terms energy: -259.465132 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -913.663218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.663218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.263218 (E_RNA) where: Base-Base interactions energy: -511.068 where: short stacking energy: -220.862 Base-Backbone interact. energy: -1.945 local terms energy: -251.249899 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -864.038569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.038569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.638569 (E_RNA) where: Base-Base interactions energy: -463.267 where: short stacking energy: -206.519 Base-Backbone interact. energy: 0.600 local terms energy: -251.971591 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -879.454686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.454686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.254686 (E_RNA) where: Base-Base interactions energy: -506.449 where: short stacking energy: -215.180 Base-Backbone interact. energy: 1.399 local terms energy: -223.204643 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: -151.200 (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: 244 Temperature: 1.300000 Total energy: -821.425123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.425123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.025123 (E_RNA) where: Base-Base interactions energy: -459.455 where: short stacking energy: -181.461 Base-Backbone interact. energy: 0.301 local terms energy: -212.871004 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: -149.400 (S_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: 244 Temperature: 1.350000 Total energy: -788.734714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.734714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.334714 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -165.588 Base-Backbone interact. energy: 3.449 local terms energy: -213.960354 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1101.739889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.739889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.539889 (E_RNA) where: Base-Base interactions energy: -656.208 where: short stacking energy: -269.429 Base-Backbone interact. energy: -0.789 local terms energy: -293.543144 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1049.386114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.386114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.986114 (E_RNA) where: Base-Base interactions energy: -599.822 where: short stacking energy: -254.410 Base-Backbone interact. energy: -0.286 local terms energy: -299.878101 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -83.768 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1064.233849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.233849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.633849 (E_RNA) where: Base-Base interactions energy: -631.070 where: short stacking energy: -270.796 Base-Backbone interact. energy: -1.312 local terms energy: -284.252233 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -81.133 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -982.629138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.629138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.229138 (E_RNA) where: Base-Base interactions energy: -567.055 where: short stacking energy: -232.727 Base-Backbone interact. energy: -0.665 local terms energy: -265.508776 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -968.091193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.091193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.691193 (E_RNA) where: Base-Base interactions energy: -557.050 where: short stacking energy: -223.726 Base-Backbone interact. energy: -2.637 local terms energy: -259.003924 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -149.400 (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: 245 Temperature: 1.150000 Total energy: -875.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.947801 (E_RNA) where: Base-Base interactions energy: -476.026 where: short stacking energy: -199.017 Base-Backbone interact. energy: 1.966 local terms energy: -251.887322 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -867.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.499427 (E_RNA) where: Base-Base interactions energy: -495.573 where: short stacking energy: -205.097 Base-Backbone interact. energy: -0.591 local terms energy: -223.335480 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: -147.600 (S_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: -802.096253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.096253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.296253 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.351 local terms energy: -227.134961 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: -145.800 (S_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: 245 Temperature: 1.300000 Total energy: -811.191142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.191142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.391142 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -174.226 Base-Backbone interact. energy: -1.242 local terms energy: -239.635938 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: -145.800 (S_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: 245 Temperature: 1.350000 Total energy: -761.405688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.405688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805688 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.392 local terms energy: -205.541915 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1094.216047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.216047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.016047 (E_RNA) where: Base-Base interactions energy: -637.104 where: short stacking energy: -269.628 Base-Backbone interact. energy: -1.437 local terms energy: -304.474746 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -82.484 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1064.387755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.387755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.987755 (E_RNA) where: Base-Base interactions energy: -625.316 where: short stacking energy: -258.681 Base-Backbone interact. energy: -0.242 local terms energy: -289.429604 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1050.050385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.050385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.650385 (E_RNA) where: Base-Base interactions energy: -622.337 where: short stacking energy: -262.862 Base-Backbone interact. energy: -1.420 local terms energy: -276.894007 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -977.231836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.231836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.031836 (E_RNA) where: Base-Base interactions energy: -555.980 where: short stacking energy: -231.653 Base-Backbone interact. energy: -0.603 local terms energy: -269.448368 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -958.714487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.714487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.714487 (E_RNA) where: Base-Base interactions energy: -517.937 where: short stacking energy: -236.997 Base-Backbone interact. energy: -0.564 local terms energy: -296.213090 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: -144.000 (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: 246 Temperature: 1.150000 Total energy: -963.740022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.740022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.140022 (E_RNA) where: Base-Base interactions energy: -561.075 where: short stacking energy: -230.660 Base-Backbone interact. energy: -3.345 local terms energy: -251.719711 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -147.600 (S_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: 246 Temperature: 1.200000 Total energy: -849.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.163475 (E_RNA) where: Base-Base interactions energy: -460.378 where: short stacking energy: -191.103 Base-Backbone interact. energy: 0.011 local terms energy: -241.795953 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -147.600 (S_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: -807.167449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.167449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567449 (E_RNA) where: Base-Base interactions energy: -453.235 where: short stacking energy: -193.346 Base-Backbone interact. energy: -0.595 local terms energy: -205.737437 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: -147.600 (S_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: 246 Temperature: 1.300000 Total energy: -821.964829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.964829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.164829 (E_RNA) where: Base-Base interactions energy: -459.429 where: short stacking energy: -190.159 Base-Backbone interact. energy: -0.382 local terms energy: -216.353513 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: -145.800 (S_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: -783.866823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.866823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.266823 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -185.277 Base-Backbone interact. energy: 1.224 local terms energy: -203.782962 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1114.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.120877 (E_RNA) where: Base-Base interactions energy: -658.515 where: short stacking energy: -264.509 Base-Backbone interact. energy: -3.495 local terms energy: -301.110798 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -82.940 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1066.853642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.853642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.653642 (E_RNA) where: Base-Base interactions energy: -642.604 where: short stacking energy: -257.086 Base-Backbone interact. energy: -0.169 local terms energy: -272.880825 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: -151.200 (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: 247 Temperature: 1.000000 Total energy: -1023.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.761572 (E_RNA) where: Base-Base interactions energy: -604.107 where: short stacking energy: -259.005 Base-Backbone interact. energy: -0.816 local terms energy: -267.838915 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -79.739 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -980.822818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.422818 (E_RNA) where: Base-Base interactions energy: -565.377 where: short stacking energy: -237.603 Base-Backbone interact. energy: -0.733 local terms energy: -265.313153 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -925.472668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.472668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.072668 (E_RNA) where: Base-Base interactions energy: -526.803 where: short stacking energy: -226.533 Base-Backbone interact. energy: -0.928 local terms energy: -248.341982 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -948.188921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.188921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.788921 (E_RNA) where: Base-Base interactions energy: -557.177 where: short stacking energy: -219.565 Base-Backbone interact. energy: -1.117 local terms energy: -240.494405 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -880.623690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.623690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.223690 (E_RNA) where: Base-Base interactions energy: -499.372 where: short stacking energy: -219.673 Base-Backbone interact. energy: -0.647 local terms energy: -231.204195 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -844.464178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.464178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.064178 (E_RNA) where: Base-Base interactions energy: -486.823 where: short stacking energy: -212.691 Base-Backbone interact. energy: 1.111 local terms energy: -209.352379 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: -149.400 (S_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: 247 Temperature: 1.300000 Total energy: -819.586684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.586684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.386684 (E_RNA) where: Base-Base interactions energy: -453.106 where: short stacking energy: -187.247 Base-Backbone interact. energy: 0.031 local terms energy: -215.311556 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: -151.200 (S_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: -769.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.960228 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.642 local terms energy: -203.001634 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1087.966338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.966338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.566338 (E_RNA) where: Base-Base interactions energy: -648.568 where: short stacking energy: -268.786 Base-Backbone interact. energy: -0.782 local terms energy: -289.216024 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -149.400 (S_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: 248 Temperature: 0.950000 Total energy: -1088.347447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.747447 (E_RNA) where: Base-Base interactions energy: -643.824 where: short stacking energy: -277.813 Base-Backbone interact. energy: -3.307 local terms energy: -293.616029 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -979.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.348650 (E_RNA) where: Base-Base interactions energy: -558.714 where: short stacking energy: -233.455 Base-Backbone interact. energy: 0.581 local terms energy: -270.215737 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1031.441545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.441545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.041545 (E_RNA) where: Base-Base interactions energy: -614.968 where: short stacking energy: -259.913 Base-Backbone interact. energy: 0.969 local terms energy: -268.042295 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -900.658071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.658071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.058071 (E_RNA) where: Base-Base interactions energy: -512.840 where: short stacking energy: -228.201 Base-Backbone interact. energy: -0.288 local terms energy: -239.930003 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -940.298417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.298417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.898417 (E_RNA) where: Base-Base interactions energy: -549.401 where: short stacking energy: -208.447 Base-Backbone interact. energy: -0.659 local terms energy: -240.838574 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -870.841145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.841145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.641145 (E_RNA) where: Base-Base interactions energy: -489.120 where: short stacking energy: -215.934 Base-Backbone interact. energy: -2.342 local terms energy: -228.179113 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -853.617666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.617666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.417666 (E_RNA) where: Base-Base interactions energy: -476.826 where: short stacking energy: -205.298 Base-Backbone interact. energy: 0.697 local terms energy: -235.288245 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -804.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.335291 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -184.173 Base-Backbone interact. energy: -0.523 local terms energy: -211.305509 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: -147.600 (S_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: 248 Temperature: 1.350000 Total energy: -811.990201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.190201 (E_RNA) where: Base-Base interactions energy: -467.971 where: short stacking energy: -193.501 Base-Backbone interact. energy: 0.452 local terms energy: -198.670944 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1107.939244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.939244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.739244 (E_RNA) where: Base-Base interactions energy: -659.219 where: short stacking energy: -263.026 Base-Backbone interact. energy: -0.734 local terms energy: -296.785744 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: -151.200 (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: 249 Temperature: 0.950000 Total energy: -1087.481089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.481089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.281089 (E_RNA) where: Base-Base interactions energy: -645.812 where: short stacking energy: -258.106 Base-Backbone interact. energy: -0.701 local terms energy: -289.768476 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -72.652 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1019.122735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.122735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922735 (E_RNA) where: Base-Base interactions energy: -578.345 where: short stacking energy: -248.982 Base-Backbone interact. energy: -0.885 local terms energy: -288.692519 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1004.200114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.200114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.800114 (E_RNA) where: Base-Base interactions energy: -567.263 where: short stacking energy: -260.556 Base-Backbone interact. energy: -0.352 local terms energy: -287.185194 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -923.938794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.938794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.138794 (E_RNA) where: Base-Base interactions energy: -501.327 where: short stacking energy: -214.787 Base-Backbone interact. energy: -1.350 local terms energy: -275.461832 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -979.952867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.952867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.152867 (E_RNA) where: Base-Base interactions energy: -583.278 where: short stacking energy: -227.545 Base-Backbone interact. energy: -0.273 local terms energy: -250.601561 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: -145.800 (S_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: 249 Temperature: 1.200000 Total energy: -853.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.287566 (E_RNA) where: Base-Base interactions energy: -463.893 where: short stacking energy: -197.932 Base-Backbone interact. energy: 0.592 local terms energy: -240.986045 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -807.423865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.423865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.223865 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.837 local terms energy: -231.481725 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -849.132380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.132380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.132380 (E_RNA) where: Base-Base interactions energy: -477.160 where: short stacking energy: -204.096 Base-Backbone interact. energy: -0.841 local terms energy: -227.130619 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: -144.000 (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: 249 Temperature: 1.350000 Total energy: -766.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834114 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.793 local terms energy: -212.179627 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1112.180295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.180295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.780295 (E_RNA) where: Base-Base interactions energy: -670.065 where: short stacking energy: -270.106 Base-Backbone interact. energy: -0.029 local terms energy: -292.686958 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: -149.400 (S_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: 250 Temperature: 0.950000 Total energy: -1088.578959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.578959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.178959 (E_RNA) where: Base-Base interactions energy: -658.407 where: short stacking energy: -266.782 Base-Backbone interact. energy: -0.486 local terms energy: -280.286347 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1043.594390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.594390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.194390 (E_RNA) where: Base-Base interactions energy: -602.176 where: short stacking energy: -260.667 Base-Backbone interact. energy: 1.370 local terms energy: -293.388407 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -982.364615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.364615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.764615 (E_RNA) where: Base-Base interactions energy: -570.366 where: short stacking energy: -242.372 Base-Backbone interact. energy: -1.276 local terms energy: -263.122742 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -999.233326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.233326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.233326 (E_RNA) where: Base-Base interactions energy: -605.705 where: short stacking energy: -239.976 Base-Backbone interact. energy: -1.149 local terms energy: -248.378916 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: -144.000 (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: 250 Temperature: 1.150000 Total energy: -894.199561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.199561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.599561 (E_RNA) where: Base-Base interactions energy: -515.563 where: short stacking energy: -227.593 Base-Backbone interact. energy: -0.292 local terms energy: -230.745137 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -147.600 (S_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: 250 Temperature: 1.200000 Total energy: -858.176884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.176884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.176884 (E_RNA) where: Base-Base interactions energy: -464.764 where: short stacking energy: -205.739 Base-Backbone interact. energy: -0.832 local terms energy: -248.581258 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: -144.000 (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: 250 Temperature: 1.250000 Total energy: -819.837796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.837796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.437796 (E_RNA) where: Base-Base interactions energy: -465.606 where: short stacking energy: -188.790 Base-Backbone interact. energy: -1.125 local terms energy: -203.706705 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -149.400 (S_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: 250 Temperature: 1.300000 Total energy: -829.609289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.609289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.809289 (E_RNA) where: Base-Base interactions energy: -453.301 where: short stacking energy: -197.638 Base-Backbone interact. energy: -1.474 local terms energy: -229.034315 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: -145.800 (S_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: 250 Temperature: 1.350000 Total energy: -772.785001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.785001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.785001 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -164.804 Base-Backbone interact. energy: 0.582 local terms energy: -221.492767 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -144.000 (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: 251 Temperature: 0.900000 Total energy: -1103.011223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.011223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.811223 (E_RNA) where: Base-Base interactions energy: -651.700 where: short stacking energy: -267.229 Base-Backbone interact. energy: 0.456 local terms energy: -300.567763 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -84.039 Dist. restrs. and SS energy: -151.200 (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: 251 Temperature: 0.950000 Total energy: -1089.301318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.301318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.101318 (E_RNA) where: Base-Base interactions energy: -674.574 where: short stacking energy: -272.100 Base-Backbone interact. energy: -0.513 local terms energy: -263.014381 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: -151.200 (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: 251 Temperature: 1.000000 Total energy: -1031.509120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.509120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.309120 (E_RNA) where: Base-Base interactions energy: -606.883 where: short stacking energy: -255.972 Base-Backbone interact. energy: -0.520 local terms energy: -272.906303 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -965.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.253540 (E_RNA) where: Base-Base interactions energy: -555.877 where: short stacking energy: -224.866 Base-Backbone interact. energy: 1.740 local terms energy: -267.116249 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: -144.000 (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: 251 Temperature: 1.100000 Total energy: -991.707591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.707591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.107591 (E_RNA) where: Base-Base interactions energy: -581.567 where: short stacking energy: -229.618 Base-Backbone interact. energy: -1.648 local terms energy: -260.892529 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -884.825808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.825808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.025808 (E_RNA) where: Base-Base interactions energy: -499.593 where: short stacking energy: -226.548 Base-Backbone interact. energy: -0.900 local terms energy: -238.532714 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: -145.800 (S_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: 251 Temperature: 1.200000 Total energy: -856.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063705 (E_RNA) where: Base-Base interactions energy: -464.677 where: short stacking energy: -199.438 Base-Backbone interact. energy: -1.681 local terms energy: -242.705700 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: -147.600 (S_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: 251 Temperature: 1.250000 Total energy: -821.094589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.094589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694589 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -176.037 Base-Backbone interact. energy: -1.146 local terms energy: -219.828413 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: -149.400 (S_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: -787.291407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.291407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291407 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -173.225 Base-Backbone interact. energy: -1.510 local terms energy: -210.720295 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -144.000 (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: 251 Temperature: 1.350000 Total energy: -790.437554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.437554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.037554 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -179.270 Base-Backbone interact. energy: 0.007 local terms energy: -211.699058 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1109.466751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.466751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.266751 (E_RNA) where: Base-Base interactions energy: -654.567 where: short stacking energy: -283.917 Base-Backbone interact. energy: -3.733 local terms energy: -299.967094 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -91.433 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1078.478416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.478416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.278416 (E_RNA) where: Base-Base interactions energy: -636.998 where: short stacking energy: -259.983 Base-Backbone interact. energy: 1.530 local terms energy: -291.809680 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: -151.200 (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: 252 Temperature: 1.000000 Total energy: -1052.046773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.046773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.646773 (E_RNA) where: Base-Base interactions energy: -611.903 where: short stacking energy: -259.847 Base-Backbone interact. energy: -0.350 local terms energy: -290.394192 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -981.911726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.911726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.511726 (E_RNA) where: Base-Base interactions energy: -559.911 where: short stacking energy: -231.770 Base-Backbone interact. energy: 0.182 local terms energy: -272.782813 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -995.652562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.652562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.452562 (E_RNA) where: Base-Base interactions energy: -574.450 where: short stacking energy: -226.591 Base-Backbone interact. energy: 1.890 local terms energy: -271.892193 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -79.777 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -877.965390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.565390 (E_RNA) where: Base-Base interactions energy: -495.353 where: short stacking energy: -205.737 Base-Backbone interact. energy: -0.756 local terms energy: -232.456740 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -875.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.379924 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -201.963 Base-Backbone interact. energy: -0.954 local terms energy: -260.093055 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: -147.600 (S_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: 252 Temperature: 1.250000 Total energy: -836.612149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.612149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.612149 (E_RNA) where: Base-Base interactions energy: -454.218 where: short stacking energy: -190.909 Base-Backbone interact. energy: 0.918 local terms energy: -239.312982 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -144.000 (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: 252 Temperature: 1.300000 Total energy: -805.394004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.394004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.994004 (E_RNA) where: Base-Base interactions energy: -448.843 where: short stacking energy: -173.766 Base-Backbone interact. energy: -1.027 local terms energy: -206.124291 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: -149.400 (S_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: 252 Temperature: 1.350000 Total energy: -814.393110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.393110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.993110 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -180.941 Base-Backbone interact. energy: 1.002 local terms energy: -228.696674 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1111.986990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.986990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.786990 (E_RNA) where: Base-Base interactions energy: -673.855 where: short stacking energy: -255.306 Base-Backbone interact. energy: -0.277 local terms energy: -286.655260 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1063.462550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.462550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.062550 (E_RNA) where: Base-Base interactions energy: -611.910 where: short stacking energy: -273.723 Base-Backbone interact. energy: -1.194 local terms energy: -300.958831 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1058.559515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.559515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.359515 (E_RNA) where: Base-Base interactions energy: -631.165 where: short stacking energy: -247.998 Base-Backbone interact. energy: -1.328 local terms energy: -274.866214 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1051.513555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.513555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.313555 (E_RNA) where: Base-Base interactions energy: -611.897 where: short stacking energy: -244.482 Base-Backbone interact. energy: -1.558 local terms energy: -286.858414 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -938.337596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.337596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.937596 (E_RNA) where: Base-Base interactions energy: -536.728 where: short stacking energy: -232.417 Base-Backbone interact. energy: 2.908 local terms energy: -255.117776 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: -149.400 (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: 253 Temperature: 1.150000 Total energy: -905.311208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.311208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.911208 (E_RNA) where: Base-Base interactions energy: -507.036 where: short stacking energy: -204.824 Base-Backbone interact. energy: -0.567 local terms energy: -248.308364 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -836.607002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.607002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.207002 (E_RNA) where: Base-Base interactions energy: -461.436 where: short stacking energy: -196.343 Base-Backbone interact. energy: 2.491 local terms energy: -228.262385 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -820.884366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.884366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.684366 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -181.890 Base-Backbone interact. energy: -3.514 local terms energy: -250.664269 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: -142.200 (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: 253 Temperature: 1.300000 Total energy: -817.659090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.659090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.059090 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.606 local terms energy: -237.709741 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: -147.600 (S_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: 253 Temperature: 1.350000 Total energy: -800.129210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.129210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.729210 (E_RNA) where: Base-Base interactions energy: -447.940 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.315 local terms energy: -202.474890 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1123.456009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.456009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.256009 (E_RNA) where: Base-Base interactions energy: -671.457 where: short stacking energy: -280.238 Base-Backbone interact. energy: 1.138 local terms energy: -301.936600 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1084.033733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.033733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.233733 (E_RNA) where: Base-Base interactions energy: -646.647 where: short stacking energy: -269.310 Base-Backbone interact. energy: -1.058 local terms energy: -290.528464 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1073.164896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.164896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.964896 (E_RNA) where: Base-Base interactions energy: -627.823 where: short stacking energy: -264.360 Base-Backbone interact. energy: -1.103 local terms energy: -293.038909 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -88.185 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1016.828071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.828071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.628071 (E_RNA) where: Base-Base interactions energy: -590.618 where: short stacking energy: -247.086 Base-Backbone interact. energy: 3.437 local terms energy: -278.446981 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -910.621669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.621669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.421669 (E_RNA) where: Base-Base interactions energy: -516.690 where: short stacking energy: -220.090 Base-Backbone interact. energy: 2.783 local terms energy: -245.515017 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -935.779464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.779464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.579464 (E_RNA) where: Base-Base interactions energy: -540.088 where: short stacking energy: -217.974 Base-Backbone interact. energy: -2.747 local terms energy: -241.743879 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -845.698329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.698329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.498329 (E_RNA) where: Base-Base interactions energy: -468.835 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.780 local terms energy: -233.882433 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -814.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.988966 (E_RNA) where: Base-Base interactions energy: -457.400 where: short stacking energy: -176.763 Base-Backbone interact. energy: 1.207 local terms energy: -215.796074 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -142.200 (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: 254 Temperature: 1.300000 Total energy: -807.688588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.688588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.288588 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -174.632 Base-Backbone interact. energy: -1.190 local terms energy: -229.691053 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: -149.400 (S_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: 254 Temperature: 1.350000 Total energy: -755.038830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.038830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238830 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -167.390 Base-Backbone interact. energy: -1.502 local terms energy: -160.981281 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1118.596731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.596731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.396731 (E_RNA) where: Base-Base interactions energy: -681.686 where: short stacking energy: -267.563 Base-Backbone interact. energy: 0.225 local terms energy: -285.935897 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1085.132759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.132759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.932759 (E_RNA) where: Base-Base interactions energy: -654.567 where: short stacking energy: -270.614 Base-Backbone interact. energy: -1.063 local terms energy: -278.302897 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -85.954 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1028.826403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.826403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.226403 (E_RNA) where: Base-Base interactions energy: -607.927 where: short stacking energy: -244.923 Base-Backbone interact. energy: -0.595 local terms energy: -272.704554 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1003.575498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.575498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.175498 (E_RNA) where: Base-Base interactions energy: -579.067 where: short stacking energy: -248.467 Base-Backbone interact. energy: -1.922 local terms energy: -273.186747 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -69.912 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -901.257304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.257304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.057304 (E_RNA) where: Base-Base interactions energy: -493.285 where: short stacking energy: -211.409 Base-Backbone interact. energy: -0.185 local terms energy: -256.587765 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -949.324190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.324190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.124190 (E_RNA) where: Base-Base interactions energy: -531.301 where: short stacking energy: -239.522 Base-Backbone interact. energy: -1.031 local terms energy: -265.792801 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -834.472367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672367 (E_RNA) where: Base-Base interactions energy: -449.154 where: short stacking energy: -185.768 Base-Backbone interact. energy: -2.640 local terms energy: -236.878283 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -863.690803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.690803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.090803 (E_RNA) where: Base-Base interactions energy: -481.388 where: short stacking energy: -191.755 Base-Backbone interact. energy: -0.911 local terms energy: -233.792181 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: -147.600 (S_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: 255 Temperature: 1.300000 Total energy: -778.644678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.644678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.844678 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -163.045 Base-Backbone interact. energy: -2.180 local terms energy: -207.453765 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: -145.800 (S_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: 255 Temperature: 1.350000 Total energy: -756.307795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.307795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907795 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -148.181 Base-Backbone interact. energy: -3.228 local terms energy: -209.901951 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1119.365582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.365582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.165582 (E_RNA) where: Base-Base interactions energy: -665.871 where: short stacking energy: -278.859 Base-Backbone interact. energy: -0.055 local terms energy: -302.239504 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -76.868 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1079.715239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.715239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.515239 (E_RNA) where: Base-Base interactions energy: -626.571 where: short stacking energy: -262.469 Base-Backbone interact. energy: -2.948 local terms energy: -298.995880 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -77.877 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1030.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.256271 (E_RNA) where: Base-Base interactions energy: -601.220 where: short stacking energy: -248.461 Base-Backbone interact. energy: 1.064 local terms energy: -279.099668 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1026.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.033264 (E_RNA) where: Base-Base interactions energy: -616.507 where: short stacking energy: -244.533 Base-Backbone interact. energy: -0.530 local terms energy: -257.995949 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -68.910 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -895.770682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.770682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.570682 (E_RNA) where: Base-Base interactions energy: -498.779 where: short stacking energy: -203.093 Base-Backbone interact. energy: -1.243 local terms energy: -244.548448 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -883.238976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.238976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.838976 (E_RNA) where: Base-Base interactions energy: -491.435 where: short stacking energy: -218.333 Base-Backbone interact. energy: -1.663 local terms energy: -240.741228 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -841.815080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.215080 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -200.647 Base-Backbone interact. energy: -0.626 local terms energy: -232.814987 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: -147.600 (S_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: 256 Temperature: 1.250000 Total energy: -837.823832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.823832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.023832 (E_RNA) where: Base-Base interactions energy: -469.970 where: short stacking energy: -197.450 Base-Backbone interact. energy: 1.253 local terms energy: -223.306849 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: -145.800 (S_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: -708.838750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.838750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038750 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -142.647 Base-Backbone interact. energy: 0.570 local terms energy: -205.915079 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: -136.800 (S_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: 256 Temperature: 1.350000 Total energy: -753.377976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.377976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577976 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.144 local terms energy: -195.109108 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1114.431142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.431142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.231142 (E_RNA) where: Base-Base interactions energy: -682.111 where: short stacking energy: -271.427 Base-Backbone interact. energy: -0.628 local terms energy: -280.492479 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -71.752 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1066.750949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.750949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.350949 (E_RNA) where: Base-Base interactions energy: -624.375 where: short stacking energy: -258.228 Base-Backbone interact. energy: 0.884 local terms energy: -293.860156 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1068.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.749968 (E_RNA) where: Base-Base interactions energy: -643.713 where: short stacking energy: -266.655 Base-Backbone interact. energy: 1.367 local terms energy: -275.404122 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1003.393095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.393095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.793095 (E_RNA) where: Base-Base interactions energy: -586.504 where: short stacking energy: -251.181 Base-Backbone interact. energy: -0.882 local terms energy: -268.407357 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -946.586654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.586654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.986654 (E_RNA) where: Base-Base interactions energy: -523.797 where: short stacking energy: -228.483 Base-Backbone interact. energy: -0.321 local terms energy: -274.868564 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -872.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.378903 (E_RNA) where: Base-Base interactions energy: -487.862 where: short stacking energy: -218.701 Base-Backbone interact. energy: 0.543 local terms energy: -238.059049 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: -147.600 (S_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: 257 Temperature: 1.200000 Total energy: -865.242386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.242386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.642386 (E_RNA) where: Base-Base interactions energy: -467.341 where: short stacking energy: -191.600 Base-Backbone interact. energy: 1.319 local terms energy: -251.620651 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: -147.600 (S_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: 257 Temperature: 1.250000 Total energy: -816.613345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.613345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.213345 (E_RNA) where: Base-Base interactions energy: -464.462 where: short stacking energy: -206.864 Base-Backbone interact. energy: 0.534 local terms energy: -203.285097 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: -149.400 (S_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: 257 Temperature: 1.300000 Total energy: -834.559521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.359521 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.132 local terms energy: -233.755947 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: -151.200 (S_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: 257 Temperature: 1.350000 Total energy: -768.413462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.413462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013462 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -175.007 Base-Backbone interact. energy: 3.517 local terms energy: -210.874727 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1114.054724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.054724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.854724 (E_RNA) where: Base-Base interactions energy: -664.952 where: short stacking energy: -266.087 Base-Backbone interact. energy: -0.365 local terms energy: -297.537747 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1073.758251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.758251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.358251 (E_RNA) where: Base-Base interactions energy: -622.068 where: short stacking energy: -263.094 Base-Backbone interact. energy: -2.112 local terms energy: -300.178576 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -82.355 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1049.022438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.022438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.822438 (E_RNA) where: Base-Base interactions energy: -615.807 where: short stacking energy: -257.989 Base-Backbone interact. energy: -1.953 local terms energy: -280.062590 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1038.145905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.145905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.945905 (E_RNA) where: Base-Base interactions energy: -601.728 where: short stacking energy: -255.653 Base-Backbone interact. energy: 0.266 local terms energy: -285.484227 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -930.206871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.206871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.806871 (E_RNA) where: Base-Base interactions energy: -539.917 where: short stacking energy: -215.056 Base-Backbone interact. energy: -0.752 local terms energy: -240.138439 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -907.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.302251 (E_RNA) where: Base-Base interactions energy: -515.287 where: short stacking energy: -199.770 Base-Backbone interact. energy: -1.133 local terms energy: -239.881429 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -888.557316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.557316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.157316 (E_RNA) where: Base-Base interactions energy: -500.190 where: short stacking energy: -201.670 Base-Backbone interact. energy: -0.868 local terms energy: -238.098823 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -843.913689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.913689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.113689 (E_RNA) where: Base-Base interactions energy: -478.317 where: short stacking energy: -199.482 Base-Backbone interact. energy: 0.984 local terms energy: -220.780232 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -145.800 (S_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: 258 Temperature: 1.300000 Total energy: -839.230104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.230104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.830104 (E_RNA) where: Base-Base interactions energy: -462.147 where: short stacking energy: -211.137 Base-Backbone interact. energy: 1.312 local terms energy: -228.995839 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: -149.400 (S_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: 258 Temperature: 1.350000 Total energy: -723.681455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.681455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481455 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.704 local terms energy: -184.956006 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1134.976061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.976061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.576061 (E_RNA) where: Base-Base interactions energy: -689.436 where: short stacking energy: -272.919 Base-Backbone interact. energy: -0.896 local terms energy: -295.243946 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1080.984032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.984032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.784032 (E_RNA) where: Base-Base interactions energy: -621.781 where: short stacking energy: -256.584 Base-Backbone interact. energy: -0.362 local terms energy: -307.641170 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -151.200 (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: 259 Temperature: 1.000000 Total energy: -1073.506884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.506884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.106884 (E_RNA) where: Base-Base interactions energy: -640.373 where: short stacking energy: -271.020 Base-Backbone interact. energy: -1.260 local terms energy: -282.474508 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1051.774010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.774010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.174010 (E_RNA) where: Base-Base interactions energy: -622.350 where: short stacking energy: -269.539 Base-Backbone interact. energy: -1.107 local terms energy: -280.717071 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -908.369297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.369297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.569297 (E_RNA) where: Base-Base interactions energy: -532.271 where: short stacking energy: -225.190 Base-Backbone interact. energy: 0.243 local terms energy: -230.541766 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -901.602821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.602821 (E_RNA) where: Base-Base interactions energy: -517.844 where: short stacking energy: -214.157 Base-Backbone interact. energy: 0.215 local terms energy: -239.974087 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: -144.000 (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: 259 Temperature: 1.200000 Total energy: -899.889806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.889806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.689806 (E_RNA) where: Base-Base interactions energy: -505.881 where: short stacking energy: -223.432 Base-Backbone interact. energy: -0.761 local terms energy: -242.047815 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -846.489097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.489097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.289097 (E_RNA) where: Base-Base interactions energy: -472.841 where: short stacking energy: -204.814 Base-Backbone interact. energy: 0.313 local terms energy: -222.761424 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -827.611882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.611882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.611882 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.063 local terms energy: -239.208012 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: -144.000 (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: 259 Temperature: 1.350000 Total energy: -771.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.438627 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.985 local terms energy: -215.759133 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1119.139008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.139008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.939008 (E_RNA) where: Base-Base interactions energy: -675.641 where: short stacking energy: -260.255 Base-Backbone interact. energy: -1.324 local terms energy: -290.974310 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1087.068768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.068768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.868768 (E_RNA) where: Base-Base interactions energy: -636.706 where: short stacking energy: -260.494 Base-Backbone interact. energy: -0.584 local terms energy: -298.579001 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -81.134 Dist. restrs. and SS energy: -151.200 (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: 260 Temperature: 1.000000 Total energy: -1077.967873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.767873 (E_RNA) where: Base-Base interactions energy: -641.227 where: short stacking energy: -258.299 Base-Backbone interact. energy: -0.024 local terms energy: -285.516388 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1002.006357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.006357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.806357 (E_RNA) where: Base-Base interactions energy: -576.144 where: short stacking energy: -241.353 Base-Backbone interact. energy: -0.334 local terms energy: -274.327876 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -931.384982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.384982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.984982 (E_RNA) where: Base-Base interactions energy: -521.887 where: short stacking energy: -229.544 Base-Backbone interact. energy: 0.017 local terms energy: -260.115281 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: -149.400 (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: 260 Temperature: 1.150000 Total energy: -897.180973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.180973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.780973 (E_RNA) where: Base-Base interactions energy: -506.399 where: short stacking energy: -207.442 Base-Backbone interact. energy: -1.644 local terms energy: -239.737170 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -871.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.627067 (E_RNA) where: Base-Base interactions energy: -493.491 where: short stacking energy: -212.721 Base-Backbone interact. energy: 0.036 local terms energy: -230.172602 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -147.600 (S_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: -842.020480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.020480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.220480 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -183.575 Base-Backbone interact. energy: 2.324 local terms energy: -247.250510 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -145.800 (S_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: 260 Temperature: 1.300000 Total energy: -798.265188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.265188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.665188 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -189.982 Base-Backbone interact. energy: -1.635 local terms energy: -204.546852 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: -147.600 (S_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: 260 Temperature: 1.350000 Total energy: -770.911182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.911182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.911182 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.526 local terms energy: -220.447997 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: -144.000 (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: 261 Temperature: 0.900000 Total energy: -1130.899355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.899355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.499355 (E_RNA) where: Base-Base interactions energy: -685.395 where: short stacking energy: -276.185 Base-Backbone interact. energy: -0.288 local terms energy: -295.816603 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: -149.400 (S_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: -1088.925494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.925494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.925494 (E_RNA) where: Base-Base interactions energy: -639.472 where: short stacking energy: -277.817 Base-Backbone interact. energy: 1.469 local terms energy: -306.922617 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: -144.000 (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: 261 Temperature: 1.000000 Total energy: -1042.293620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.293620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.693620 (E_RNA) where: Base-Base interactions energy: -625.529 where: short stacking energy: -259.943 Base-Backbone interact. energy: 0.294 local terms energy: -269.458992 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1000.495215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.295215 (E_RNA) where: Base-Base interactions energy: -564.609 where: short stacking energy: -243.871 Base-Backbone interact. energy: 1.727 local terms energy: -286.413166 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -907.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.512205 (E_RNA) where: Base-Base interactions energy: -511.392 where: short stacking energy: -217.843 Base-Backbone interact. energy: -1.918 local terms energy: -243.202484 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -908.143704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.143704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.943704 (E_RNA) where: Base-Base interactions energy: -499.615 where: short stacking energy: -221.066 Base-Backbone interact. energy: -0.372 local terms energy: -256.957091 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -861.038030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.038030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.438030 (E_RNA) where: Base-Base interactions energy: -480.944 where: short stacking energy: -200.679 Base-Backbone interact. energy: -1.045 local terms energy: -231.448181 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -823.652053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.652053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.852053 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -195.835 Base-Backbone interact. energy: 1.030 local terms energy: -219.035438 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: -145.800 (S_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: -793.827531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.827531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.827531 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -182.918 Base-Backbone interact. energy: -1.269 local terms energy: -215.741636 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: -144.000 (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: 261 Temperature: 1.350000 Total energy: -788.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.078897 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.734 local terms energy: -212.794032 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1105.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.688343 (E_RNA) where: Base-Base interactions energy: -656.690 where: short stacking energy: -279.723 Base-Backbone interact. energy: -0.641 local terms energy: -298.356721 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: -149.400 (S_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: -1071.370214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.370214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.170214 (E_RNA) where: Base-Base interactions energy: -617.146 where: short stacking energy: -278.095 Base-Backbone interact. energy: -0.252 local terms energy: -302.771873 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -90.319 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1052.512775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.512775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.712775 (E_RNA) where: Base-Base interactions energy: -623.002 where: short stacking energy: -280.038 Base-Backbone interact. energy: -0.619 local terms energy: -283.091288 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1029.179759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.179759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.979759 (E_RNA) where: Base-Base interactions energy: -593.203 where: short stacking energy: -234.837 Base-Backbone interact. energy: -0.239 local terms energy: -284.537534 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -932.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.063138 (E_RNA) where: Base-Base interactions energy: -521.289 where: short stacking energy: -214.922 Base-Backbone interact. energy: -1.527 local terms energy: -262.246436 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -882.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.336737 (E_RNA) where: Base-Base interactions energy: -500.090 where: short stacking energy: -204.992 Base-Backbone interact. energy: -0.219 local terms energy: -231.027859 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -866.484637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.484637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.684637 (E_RNA) where: Base-Base interactions energy: -485.218 where: short stacking energy: -190.953 Base-Backbone interact. energy: -1.182 local terms energy: -234.284986 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -791.716262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.716262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.916262 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -183.874 Base-Backbone interact. energy: -0.999 local terms energy: -201.802739 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -145.800 (S_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: 262 Temperature: 1.300000 Total energy: -822.498848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.498848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.098848 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -184.804 Base-Backbone interact. energy: -0.127 local terms energy: -233.963299 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: -149.400 (S_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: -796.454511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.454511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.254511 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -168.422 Base-Backbone interact. energy: 1.270 local terms energy: -214.709900 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1108.867322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.867322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.667322 (E_RNA) where: Base-Base interactions energy: -654.783 where: short stacking energy: -266.930 Base-Backbone interact. energy: 0.044 local terms energy: -302.929127 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1075.470212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.470212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.270212 (E_RNA) where: Base-Base interactions energy: -617.677 where: short stacking energy: -259.868 Base-Backbone interact. energy: -0.227 local terms energy: -306.365879 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1047.480872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.480872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.080872 (E_RNA) where: Base-Base interactions energy: -602.190 where: short stacking energy: -268.048 Base-Backbone interact. energy: -0.045 local terms energy: -295.845739 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -987.433397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.433397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.833397 (E_RNA) where: Base-Base interactions energy: -550.478 where: short stacking energy: -228.787 Base-Backbone interact. energy: 0.307 local terms energy: -289.662955 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -916.639978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.639978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.239978 (E_RNA) where: Base-Base interactions energy: -527.240 where: short stacking energy: -212.784 Base-Backbone interact. energy: -1.860 local terms energy: -238.140122 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -149.400 (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: 263 Temperature: 1.150000 Total energy: -926.013680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.013680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.813680 (E_RNA) where: Base-Base interactions energy: -508.615 where: short stacking energy: -216.689 Base-Backbone interact. energy: -1.382 local terms energy: -264.817196 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -868.361044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.361044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.561044 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -198.775 Base-Backbone interact. energy: 1.383 local terms energy: -241.830204 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -837.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.234379 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -201.151 Base-Backbone interact. energy: -0.276 local terms energy: -237.407967 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -140.400 (S_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: 263 Temperature: 1.300000 Total energy: -819.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.302685 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -181.927 Base-Backbone interact. energy: -1.313 local terms energy: -241.219925 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: -142.200 (S_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: -783.304727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.304727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.104727 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -178.824 Base-Backbone interact. energy: -0.830 local terms energy: -207.277652 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1104.922291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.922291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.522291 (E_RNA) where: Base-Base interactions energy: -659.170 where: short stacking energy: -250.902 Base-Backbone interact. energy: -1.394 local terms energy: -294.958509 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: -149.400 (S_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: 264 Temperature: 0.950000 Total energy: -1088.650270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.650270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.450270 (E_RNA) where: Base-Base interactions energy: -630.180 where: short stacking energy: -259.942 Base-Backbone interact. energy: -1.431 local terms energy: -305.839185 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1044.405614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.405614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.005614 (E_RNA) where: Base-Base interactions energy: -618.460 where: short stacking energy: -259.346 Base-Backbone interact. energy: -0.368 local terms energy: -276.177554 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1030.309710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.309710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.909710 (E_RNA) where: Base-Base interactions energy: -612.868 where: short stacking energy: -260.333 Base-Backbone interact. energy: -0.890 local terms energy: -267.151595 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -958.577581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.577581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.177581 (E_RNA) where: Base-Base interactions energy: -541.914 where: short stacking energy: -232.922 Base-Backbone interact. energy: 1.822 local terms energy: -269.085012 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -917.673182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.673182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.873182 (E_RNA) where: Base-Base interactions energy: -522.737 where: short stacking energy: -209.779 Base-Backbone interact. energy: -1.821 local terms energy: -247.314768 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: -145.800 (S_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: 264 Temperature: 1.200000 Total energy: -857.556658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.556658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.356658 (E_RNA) where: Base-Base interactions energy: -475.269 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.491 local terms energy: -239.596753 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -848.833743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.833743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.433743 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -185.819 Base-Backbone interact. energy: -1.892 local terms energy: -235.899050 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: -149.400 (S_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: 264 Temperature: 1.300000 Total energy: -783.415604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.415604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.615604 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.625 local terms energy: -210.925981 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: -145.800 (S_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: -770.639139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.639139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.039139 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.785 local terms energy: -205.926666 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1103.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.023568 (E_RNA) where: Base-Base interactions energy: -661.338 where: short stacking energy: -276.948 Base-Backbone interact. energy: -2.163 local terms energy: -290.522004 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -149.400 (S_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: 265 Temperature: 0.950000 Total energy: -1091.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.493763 (E_RNA) where: Base-Base interactions energy: -632.881 where: short stacking energy: -278.464 Base-Backbone interact. energy: 0.655 local terms energy: -308.267716 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -85.118 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1045.286879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.286879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.086879 (E_RNA) where: Base-Base interactions energy: -612.660 where: short stacking energy: -259.314 Base-Backbone interact. energy: -0.747 local terms energy: -280.679847 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1013.235078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.235078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.835078 (E_RNA) where: Base-Base interactions energy: -591.763 where: short stacking energy: -244.669 Base-Backbone interact. energy: -1.032 local terms energy: -271.039667 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -941.683953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.683953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.483953 (E_RNA) where: Base-Base interactions energy: -539.841 where: short stacking energy: -232.133 Base-Backbone interact. energy: -0.295 local terms energy: -250.348104 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -898.269525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.269525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.069525 (E_RNA) where: Base-Base interactions energy: -510.016 where: short stacking energy: -230.961 Base-Backbone interact. energy: -1.721 local terms energy: -235.333095 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -885.921267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.921267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.321267 (E_RNA) where: Base-Base interactions energy: -508.913 where: short stacking energy: -219.202 Base-Backbone interact. energy: 1.070 local terms energy: -230.477400 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: -147.600 (S_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: 265 Temperature: 1.250000 Total energy: -856.430238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.430238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.230238 (E_RNA) where: Base-Base interactions energy: -471.628 where: short stacking energy: -192.974 Base-Backbone interact. energy: -1.928 local terms energy: -231.674932 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -805.255823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.255823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.055823 (E_RNA) where: Base-Base interactions energy: -465.109 where: short stacking energy: -210.257 Base-Backbone interact. energy: 1.601 local terms energy: -190.547053 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: -151.200 (S_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: -789.329671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.329671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.729671 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -176.587 Base-Backbone interact. energy: 1.309 local terms energy: -217.773983 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1112.300392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.300392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.700392 (E_RNA) where: Base-Base interactions energy: -644.909 where: short stacking energy: -276.458 Base-Backbone interact. energy: -0.604 local terms energy: -319.187819 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: -147.600 (S_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: 266 Temperature: 0.950000 Total energy: -1084.106058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.106058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.706058 (E_RNA) where: Base-Base interactions energy: -644.069 where: short stacking energy: -259.284 Base-Backbone interact. energy: -0.539 local terms energy: -290.098436 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -47.266 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1034.186603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.186603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.386603 (E_RNA) where: Base-Base interactions energy: -618.012 where: short stacking energy: -247.530 Base-Backbone interact. energy: -0.056 local terms energy: -270.318905 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1020.336210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.336210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.936210 (E_RNA) where: Base-Base interactions energy: -593.200 where: short stacking energy: -249.720 Base-Backbone interact. energy: 0.135 local terms energy: -277.871292 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -923.537431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.537431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.937431 (E_RNA) where: Base-Base interactions energy: -515.654 where: short stacking energy: -213.392 Base-Backbone interact. energy: 0.630 local terms energy: -260.913683 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -884.181990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.181990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.581990 (E_RNA) where: Base-Base interactions energy: -487.262 where: short stacking energy: -205.037 Base-Backbone interact. energy: -1.013 local terms energy: -248.306316 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: -147.600 (S_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: 266 Temperature: 1.200000 Total energy: -856.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.068421 (E_RNA) where: Base-Base interactions energy: -480.412 where: short stacking energy: -186.911 Base-Backbone interact. energy: -1.383 local terms energy: -230.273030 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -144.000 (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: 266 Temperature: 1.250000 Total energy: -849.798357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.798357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.598357 (E_RNA) where: Base-Base interactions energy: -458.617 where: short stacking energy: -182.473 Base-Backbone interact. energy: -3.010 local terms energy: -245.971214 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: -142.200 (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: 266 Temperature: 1.300000 Total energy: -814.710756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.710756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.310756 (E_RNA) where: Base-Base interactions energy: -449.003 where: short stacking energy: -174.383 Base-Backbone interact. energy: 2.338 local terms energy: -218.646523 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: -149.400 (S_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: 266 Temperature: 1.350000 Total energy: -794.509783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.509783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.709783 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -176.893 Base-Backbone interact. energy: -0.868 local terms energy: -213.145053 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1088.707179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.707179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.107179 (E_RNA) where: Base-Base interactions energy: -646.947 where: short stacking energy: -268.125 Base-Backbone interact. energy: -0.707 local terms energy: -293.453181 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -80.643 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1061.498752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.498752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.898752 (E_RNA) where: Base-Base interactions energy: -634.313 where: short stacking energy: -270.462 Base-Backbone interact. energy: -0.858 local terms energy: -278.727650 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -147.600 (S_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: 267 Temperature: 1.000000 Total energy: -1064.772596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.772596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.572596 (E_RNA) where: Base-Base interactions energy: -635.979 where: short stacking energy: -255.715 Base-Backbone interact. energy: -1.054 local terms energy: -276.539202 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1015.386200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.386200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.986200 (E_RNA) where: Base-Base interactions energy: -578.154 where: short stacking energy: -241.958 Base-Backbone interact. energy: -0.940 local terms energy: -286.892057 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -933.246032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.246032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.046032 (E_RNA) where: Base-Base interactions energy: -537.701 where: short stacking energy: -211.466 Base-Backbone interact. energy: -0.622 local terms energy: -243.722270 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -892.546418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.546418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.146418 (E_RNA) where: Base-Base interactions energy: -496.511 where: short stacking energy: -211.188 Base-Backbone interact. energy: 0.244 local terms energy: -246.879240 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -857.794748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.794748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.194748 (E_RNA) where: Base-Base interactions energy: -469.152 where: short stacking energy: -190.908 Base-Backbone interact. energy: 0.895 local terms energy: -241.938359 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: -147.600 (S_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: 267 Temperature: 1.250000 Total energy: -870.581943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.581943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.581943 (E_RNA) where: Base-Base interactions energy: -486.364 where: short stacking energy: -202.236 Base-Backbone interact. energy: -0.804 local terms energy: -239.413751 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: -144.000 (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: 267 Temperature: 1.300000 Total energy: -797.944469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.944469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.944469 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -170.923 Base-Backbone interact. energy: -1.405 local terms energy: -222.802422 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: -144.000 (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: 267 Temperature: 1.350000 Total energy: -794.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.377364 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -164.774 Base-Backbone interact. energy: -1.017 local terms energy: -210.215743 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1079.287565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.287565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.887565 (E_RNA) where: Base-Base interactions energy: -650.280 where: short stacking energy: -271.830 Base-Backbone interact. energy: 0.131 local terms energy: -279.739108 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: -149.400 (S_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: 268 Temperature: 0.950000 Total energy: -1089.699914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.299914 (E_RNA) where: Base-Base interactions energy: -634.462 where: short stacking energy: -281.791 Base-Backbone interact. energy: -0.319 local terms energy: -305.518763 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1046.381151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.381151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.181151 (E_RNA) where: Base-Base interactions energy: -616.642 where: short stacking energy: -250.321 Base-Backbone interact. energy: 0.148 local terms energy: -278.687235 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1000.039815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.039815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.839815 (E_RNA) where: Base-Base interactions energy: -571.562 where: short stacking energy: -241.694 Base-Backbone interact. energy: 2.313 local terms energy: -279.590194 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -71.094 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -956.087929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.087929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.687929 (E_RNA) where: Base-Base interactions energy: -529.921 where: short stacking energy: -230.758 Base-Backbone interact. energy: -0.701 local terms energy: -276.065563 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -910.402578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.402578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.802578 (E_RNA) where: Base-Base interactions energy: -526.204 where: short stacking energy: -212.632 Base-Backbone interact. energy: 0.663 local terms energy: -237.261554 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: -147.600 (S_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: 268 Temperature: 1.200000 Total energy: -853.194361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.194361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.994361 (E_RNA) where: Base-Base interactions energy: -456.518 where: short stacking energy: -188.915 Base-Backbone interact. energy: 0.417 local terms energy: -245.893047 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -866.076451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.076451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.076451 (E_RNA) where: Base-Base interactions energy: -480.669 where: short stacking energy: -205.533 Base-Backbone interact. energy: -1.445 local terms energy: -239.963105 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: -144.000 (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: 268 Temperature: 1.300000 Total energy: -818.151616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.151616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.551616 (E_RNA) where: Base-Base interactions energy: -451.240 where: short stacking energy: -189.892 Base-Backbone interact. energy: -0.540 local terms energy: -218.771708 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: -147.600 (S_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: 268 Temperature: 1.350000 Total energy: -794.582652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.582652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.182652 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -172.356 Base-Backbone interact. energy: 0.307 local terms energy: -228.339208 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1100.441648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.841648 (E_RNA) where: Base-Base interactions energy: -643.388 where: short stacking energy: -276.943 Base-Backbone interact. energy: -0.204 local terms energy: -309.249201 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -84.211 Dist. restrs. and SS energy: -147.600 (S_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: 269 Temperature: 0.950000 Total energy: -1082.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.556736 (E_RNA) where: Base-Base interactions energy: -649.281 where: short stacking energy: -278.532 Base-Backbone interact. energy: -1.978 local terms energy: -282.298269 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -85.514 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1075.034815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.034815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.634815 (E_RNA) where: Base-Base interactions energy: -646.419 where: short stacking energy: -262.634 Base-Backbone interact. energy: -0.883 local terms energy: -278.332360 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1032.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.246736 (E_RNA) where: Base-Base interactions energy: -601.564 where: short stacking energy: -253.612 Base-Backbone interact. energy: 0.573 local terms energy: -282.255630 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -932.539905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.539905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.139905 (E_RNA) where: Base-Base interactions energy: -523.781 where: short stacking energy: -224.306 Base-Backbone interact. energy: -1.823 local terms energy: -257.536373 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -876.242262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.242262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.642262 (E_RNA) where: Base-Base interactions energy: -484.492 where: short stacking energy: -213.076 Base-Backbone interact. energy: -1.981 local terms energy: -242.169113 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -878.484714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.484714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.084714 (E_RNA) where: Base-Base interactions energy: -515.752 where: short stacking energy: -193.228 Base-Backbone interact. energy: -1.789 local terms energy: -211.543582 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -844.310790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.310790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.110790 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -187.407 Base-Backbone interact. energy: -0.602 local terms energy: -253.090951 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -816.217343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.217343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.617343 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -186.060 Base-Backbone interact. energy: -0.300 local terms energy: -225.389260 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: -147.600 (S_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: 269 Temperature: 1.350000 Total energy: -811.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.953400 (E_RNA) where: Base-Base interactions energy: -463.948 where: short stacking energy: -187.775 Base-Backbone interact. energy: 2.891 local terms energy: -207.896772 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1095.189826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.189826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.989826 (E_RNA) where: Base-Base interactions energy: -663.547 where: short stacking energy: -272.905 Base-Backbone interact. energy: 1.847 local terms energy: -282.290055 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1082.267862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.267862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.067862 (E_RNA) where: Base-Base interactions energy: -634.016 where: short stacking energy: -270.562 Base-Backbone interact. energy: -1.235 local terms energy: -295.816827 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1068.864312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.864312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.664312 (E_RNA) where: Base-Base interactions energy: -640.613 where: short stacking energy: -261.640 Base-Backbone interact. energy: 1.478 local terms energy: -278.529519 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1007.046261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.046261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.446261 (E_RNA) where: Base-Base interactions energy: -581.126 where: short stacking energy: -242.209 Base-Backbone interact. energy: -0.808 local terms energy: -277.512672 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -938.514986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.514986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.114986 (E_RNA) where: Base-Base interactions energy: -532.542 where: short stacking energy: -226.023 Base-Backbone interact. energy: -1.449 local terms energy: -255.124152 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -72.559 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -906.147013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.147013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.747013 (E_RNA) where: Base-Base interactions energy: -502.821 where: short stacking energy: -199.132 Base-Backbone interact. energy: -0.618 local terms energy: -253.307914 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -946.198092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.198092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.998092 (E_RNA) where: Base-Base interactions energy: -541.555 where: short stacking energy: -219.468 Base-Backbone interact. energy: -1.086 local terms energy: -252.357736 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -838.648793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.648793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.848793 (E_RNA) where: Base-Base interactions energy: -474.702 where: short stacking energy: -201.591 Base-Backbone interact. energy: -1.343 local terms energy: -216.804098 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: -145.800 (S_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: 270 Temperature: 1.300000 Total energy: -825.052130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.052130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.452130 (E_RNA) where: Base-Base interactions energy: -464.168 where: short stacking energy: -183.364 Base-Backbone interact. energy: -0.941 local terms energy: -221.343406 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -138.600 (S_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: -785.397042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.397042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.397042 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -164.810 Base-Backbone interact. energy: -1.197 local terms energy: -211.634318 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: -144.000 (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: 271 Temperature: 0.900000 Total energy: -1105.266650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.266650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.866650 (E_RNA) where: Base-Base interactions energy: -643.009 where: short stacking energy: -270.446 Base-Backbone interact. energy: -0.332 local terms energy: -312.526537 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: -149.400 (S_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: 271 Temperature: 0.950000 Total energy: -1098.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.321458 (E_RNA) where: Base-Base interactions energy: -670.788 where: short stacking energy: -281.359 Base-Backbone interact. energy: 2.447 local terms energy: -278.980375 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1062.482297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.482297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.282297 (E_RNA) where: Base-Base interactions energy: -632.698 where: short stacking energy: -275.461 Base-Backbone interact. energy: -0.698 local terms energy: -277.886853 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -997.321769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.321769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.921769 (E_RNA) where: Base-Base interactions energy: -584.015 where: short stacking energy: -232.752 Base-Backbone interact. energy: -1.703 local terms energy: -262.203611 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -951.070011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.070011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.670011 (E_RNA) where: Base-Base interactions energy: -553.971 where: short stacking energy: -222.228 Base-Backbone interact. energy: 0.583 local terms energy: -248.282060 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -938.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.309524 (E_RNA) where: Base-Base interactions energy: -512.402 where: short stacking energy: -219.388 Base-Backbone interact. energy: 0.244 local terms energy: -277.151490 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -897.525900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.525900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.725900 (E_RNA) where: Base-Base interactions energy: -526.344 where: short stacking energy: -221.808 Base-Backbone interact. energy: -1.742 local terms energy: -223.639676 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -844.229517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.229517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.629517 (E_RNA) where: Base-Base interactions energy: -471.609 where: short stacking energy: -210.074 Base-Backbone interact. energy: -0.213 local terms energy: -224.806975 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: -147.600 (S_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: 271 Temperature: 1.300000 Total energy: -836.439032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.439032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.439032 (E_RNA) where: Base-Base interactions energy: -454.040 where: short stacking energy: -185.233 Base-Backbone interact. energy: -1.731 local terms energy: -236.668204 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: -144.000 (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: 271 Temperature: 1.350000 Total energy: -796.261706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.261706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.861706 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -173.501 Base-Backbone interact. energy: -1.276 local terms energy: -221.524284 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1099.473298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.473298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.073298 (E_RNA) where: Base-Base interactions energy: -648.625 where: short stacking energy: -273.234 Base-Backbone interact. energy: -0.860 local terms energy: -300.588976 where: bonds (distance) C4'-P energy: -64.498 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1084.258812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.258812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.858812 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -254.405 Base-Backbone interact. energy: -0.210 local terms energy: -297.609322 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1045.547555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.547555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.147555 (E_RNA) where: Base-Base interactions energy: -606.915 where: short stacking energy: -271.137 Base-Backbone interact. energy: 1.226 local terms energy: -290.459018 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1004.159754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.159754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.759754 (E_RNA) where: Base-Base interactions energy: -588.922 where: short stacking energy: -234.093 Base-Backbone interact. energy: -0.962 local terms energy: -264.875040 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -929.674158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.674158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.274158 (E_RNA) where: Base-Base interactions energy: -543.462 where: short stacking energy: -226.359 Base-Backbone interact. energy: -0.338 local terms energy: -236.474739 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -914.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.524098 (E_RNA) where: Base-Base interactions energy: -510.851 where: short stacking energy: -207.740 Base-Backbone interact. energy: -0.895 local terms energy: -253.778342 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -859.482373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.482373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.682373 (E_RNA) where: Base-Base interactions energy: -488.843 where: short stacking energy: -207.275 Base-Backbone interact. energy: -0.676 local terms energy: -224.163842 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -863.465499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.465499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.465499 (E_RNA) where: Base-Base interactions energy: -481.346 where: short stacking energy: -207.049 Base-Backbone interact. energy: -0.745 local terms energy: -237.374770 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: -144.000 (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: 272 Temperature: 1.300000 Total energy: -817.412221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.412221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.812221 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -181.385 Base-Backbone interact. energy: -0.397 local terms energy: -230.227909 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: -147.600 (S_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: 272 Temperature: 1.350000 Total energy: -785.987385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.987385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.787385 (E_RNA) where: Base-Base interactions energy: -457.266 where: short stacking energy: -192.208 Base-Backbone interact. energy: -0.341 local terms energy: -186.180044 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1102.098870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.098870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.498870 (E_RNA) where: Base-Base interactions energy: -661.525 where: short stacking energy: -276.804 Base-Backbone interact. energy: -0.666 local terms energy: -292.307596 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -90.363 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1071.418851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.418851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.018851 (E_RNA) where: Base-Base interactions energy: -637.624 where: short stacking energy: -264.809 Base-Backbone interact. energy: -0.794 local terms energy: -283.600559 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1054.372306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.372306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.172306 (E_RNA) where: Base-Base interactions energy: -618.766 where: short stacking energy: -249.204 Base-Backbone interact. energy: -1.059 local terms energy: -283.347149 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1014.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.416355 (E_RNA) where: Base-Base interactions energy: -602.526 where: short stacking energy: -248.867 Base-Backbone interact. energy: -1.796 local terms energy: -261.094718 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -958.609471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.609471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.009471 (E_RNA) where: Base-Base interactions energy: -538.092 where: short stacking energy: -230.808 Base-Backbone interact. energy: -2.566 local terms energy: -270.351292 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -905.036493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.036493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.836493 (E_RNA) where: Base-Base interactions energy: -503.174 where: short stacking energy: -228.645 Base-Backbone interact. energy: -0.511 local terms energy: -250.152021 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -866.290833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.290833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.690833 (E_RNA) where: Base-Base interactions energy: -475.574 where: short stacking energy: -199.858 Base-Backbone interact. energy: -0.883 local terms energy: -242.232849 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: -147.600 (S_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: 273 Temperature: 1.250000 Total energy: -844.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.436253 (E_RNA) where: Base-Base interactions energy: -459.665 where: short stacking energy: -200.379 Base-Backbone interact. energy: 1.786 local terms energy: -237.557360 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: -149.400 (S_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: 273 Temperature: 1.300000 Total energy: -841.278462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.278462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.878462 (E_RNA) where: Base-Base interactions energy: -460.190 where: short stacking energy: -198.269 Base-Backbone interact. energy: -0.242 local terms energy: -231.446729 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: -149.400 (S_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: 273 Temperature: 1.350000 Total energy: -795.933828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.933828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.533828 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -190.288 Base-Backbone interact. energy: 3.468 local terms energy: -202.085725 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1113.914850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.914850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.314850 (E_RNA) where: Base-Base interactions energy: -661.261 where: short stacking energy: -282.462 Base-Backbone interact. energy: -1.346 local terms energy: -303.708049 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: -147.600 (S_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: 274 Temperature: 0.950000 Total energy: -1087.029757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.029757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.829757 (E_RNA) where: Base-Base interactions energy: -636.251 where: short stacking energy: -268.919 Base-Backbone interact. energy: -1.881 local terms energy: -297.697359 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -84.224 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1070.438585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.438585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.038585 (E_RNA) where: Base-Base interactions energy: -663.437 where: short stacking energy: -230.136 Base-Backbone interact. energy: -2.885 local terms energy: -254.716834 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -985.880598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.880598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.480598 (E_RNA) where: Base-Base interactions energy: -566.304 where: short stacking energy: -225.203 Base-Backbone interact. energy: -0.677 local terms energy: -269.500167 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -944.418553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.418553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.818553 (E_RNA) where: Base-Base interactions energy: -544.310 where: short stacking energy: -234.401 Base-Backbone interact. energy: 1.876 local terms energy: -254.383780 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -908.543706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.543706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.343706 (E_RNA) where: Base-Base interactions energy: -498.162 where: short stacking energy: -214.062 Base-Backbone interact. energy: 0.653 local terms energy: -259.834472 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -885.200876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.200876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.400876 (E_RNA) where: Base-Base interactions energy: -493.183 where: short stacking energy: -197.199 Base-Backbone interact. energy: -2.385 local terms energy: -243.833413 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -846.761499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.561499 (E_RNA) where: Base-Base interactions energy: -461.433 where: short stacking energy: -201.040 Base-Backbone interact. energy: -0.225 local terms energy: -242.903541 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -810.188660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.188660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588660 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.366 local terms energy: -221.391761 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -147.600 (S_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: 274 Temperature: 1.350000 Total energy: -796.393859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.393859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.993859 (E_RNA) where: Base-Base interactions energy: -448.104 where: short stacking energy: -179.577 Base-Backbone interact. energy: -1.816 local terms energy: -206.074207 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1118.431566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.431566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.031566 (E_RNA) where: Base-Base interactions energy: -648.649 where: short stacking energy: -266.222 Base-Backbone interact. energy: -1.748 local terms energy: -318.634182 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1080.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.588569 (E_RNA) where: Base-Base interactions energy: -632.187 where: short stacking energy: -273.721 Base-Backbone interact. energy: 3.136 local terms energy: -300.538425 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1102.274740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.274740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.874740 (E_RNA) where: Base-Base interactions energy: -666.680 where: short stacking energy: -248.556 Base-Backbone interact. energy: -2.364 local terms energy: -283.829971 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -958.186317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.186317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.786317 (E_RNA) where: Base-Base interactions energy: -537.347 where: short stacking energy: -231.385 Base-Backbone interact. energy: -1.496 local terms energy: -269.942737 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -921.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.461947 (E_RNA) where: Base-Base interactions energy: -529.416 where: short stacking energy: -225.029 Base-Backbone interact. energy: 4.308 local terms energy: -248.353374 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -899.048692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.048692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.648692 (E_RNA) where: Base-Base interactions energy: -510.366 where: short stacking energy: -202.377 Base-Backbone interact. energy: 1.619 local terms energy: -240.901708 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -826.899943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.699943 (E_RNA) where: Base-Base interactions energy: -469.888 where: short stacking energy: -181.658 Base-Backbone interact. energy: -2.204 local terms energy: -212.607710 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -870.726832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.726832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.326832 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -213.304 Base-Backbone interact. energy: -0.860 local terms energy: -244.820779 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -149.400 (S_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: 275 Temperature: 1.300000 Total energy: -825.139989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.139989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.939989 (E_RNA) where: Base-Base interactions energy: -456.099 where: short stacking energy: -182.363 Base-Backbone interact. energy: -0.909 local terms energy: -216.932795 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: -151.200 (S_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: 275 Temperature: 1.350000 Total energy: -783.297585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.297585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.897585 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -182.584 Base-Backbone interact. energy: -1.067 local terms energy: -187.999559 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1107.229087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.229087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.429087 (E_RNA) where: Base-Base interactions energy: -653.170 where: short stacking energy: -273.129 Base-Backbone interact. energy: -0.501 local terms energy: -307.757375 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -71.633 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: -145.800 (S_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: 276 Temperature: 0.950000 Total energy: -1090.521480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.521480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.321480 (E_RNA) where: Base-Base interactions energy: -658.028 where: short stacking energy: -279.753 Base-Backbone interact. energy: -0.288 local terms energy: -281.005672 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -83.448 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1084.287742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.287742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.087742 (E_RNA) where: Base-Base interactions energy: -654.206 where: short stacking energy: -253.798 Base-Backbone interact. energy: -0.109 local terms energy: -278.773354 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -984.885298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.885298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.485298 (E_RNA) where: Base-Base interactions energy: -554.770 where: short stacking energy: -240.868 Base-Backbone interact. energy: -1.259 local terms energy: -279.456813 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -917.364297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.964297 (E_RNA) where: Base-Base interactions energy: -521.948 where: short stacking energy: -238.848 Base-Backbone interact. energy: -1.723 local terms energy: -244.293722 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -894.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.261469 (E_RNA) where: Base-Base interactions energy: -494.685 where: short stacking energy: -194.057 Base-Backbone interact. energy: 0.077 local terms energy: -253.653655 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -839.038573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.038573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.838573 (E_RNA) where: Base-Base interactions energy: -456.612 where: short stacking energy: -177.747 Base-Backbone interact. energy: -0.114 local terms energy: -240.112532 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -823.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.294941 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -200.967 Base-Backbone interact. energy: 2.716 local terms energy: -243.216635 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -144.000 (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: 276 Temperature: 1.300000 Total energy: -808.610226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.610226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.810226 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -191.122 Base-Backbone interact. energy: -0.488 local terms energy: -227.655188 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: -145.800 (S_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: 276 Temperature: 1.350000 Total energy: -778.009746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.009746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.609746 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.922 local terms energy: -201.238069 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1108.955339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.955339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.755339 (E_RNA) where: Base-Base interactions energy: -651.510 where: short stacking energy: -277.337 Base-Backbone interact. energy: -0.581 local terms energy: -305.663369 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -87.507 Dist. restrs. and SS energy: -151.200 (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: 277 Temperature: 0.950000 Total energy: -1106.268621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.268621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.668621 (E_RNA) where: Base-Base interactions energy: -652.790 where: short stacking energy: -248.354 Base-Backbone interact. energy: -0.033 local terms energy: -305.845826 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: -147.600 (S_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: 277 Temperature: 1.000000 Total energy: -1078.046908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.046908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.846908 (E_RNA) where: Base-Base interactions energy: -629.769 where: short stacking energy: -263.336 Base-Backbone interact. energy: -1.063 local terms energy: -296.015056 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -981.368810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.368810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.968810 (E_RNA) where: Base-Base interactions energy: -550.733 where: short stacking energy: -226.559 Base-Backbone interact. energy: -0.702 local terms energy: -280.533384 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -948.011790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.011790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.811790 (E_RNA) where: Base-Base interactions energy: -547.201 where: short stacking energy: -239.024 Base-Backbone interact. energy: -1.191 local terms energy: -248.420466 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -932.802346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.802346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.002346 (E_RNA) where: Base-Base interactions energy: -524.903 where: short stacking energy: -238.698 Base-Backbone interact. energy: -0.502 local terms energy: -261.597966 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -838.795987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.795987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.195987 (E_RNA) where: Base-Base interactions energy: -460.782 where: short stacking energy: -188.554 Base-Backbone interact. energy: 0.603 local terms energy: -231.016540 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: -147.600 (S_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: 277 Temperature: 1.250000 Total energy: -818.364097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.364097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.764097 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -180.560 Base-Backbone interact. energy: -2.024 local terms energy: -221.232317 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: -147.600 (S_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: 277 Temperature: 1.300000 Total energy: -790.763417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.763417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.163417 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -178.410 Base-Backbone interact. energy: 0.401 local terms energy: -213.647092 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -147.600 (S_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: 277 Temperature: 1.350000 Total energy: -781.604829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.604829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.604829 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -177.828 Base-Backbone interact. energy: -0.805 local terms energy: -201.883669 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: -144.000 (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: 278 Temperature: 0.900000 Total energy: -1140.370724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.370724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.970724 (E_RNA) where: Base-Base interactions energy: -675.498 where: short stacking energy: -266.310 Base-Backbone interact. energy: -1.145 local terms energy: -314.328128 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1086.917868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.917868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.717868 (E_RNA) where: Base-Base interactions energy: -633.646 where: short stacking energy: -277.820 Base-Backbone interact. energy: -0.008 local terms energy: -302.063695 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: -151.200 (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: 278 Temperature: 1.000000 Total energy: -1087.102163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.102163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.502163 (E_RNA) where: Base-Base interactions energy: -651.533 where: short stacking energy: -267.010 Base-Backbone interact. energy: -0.894 local terms energy: -287.074948 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1000.010773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.010773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.610773 (E_RNA) where: Base-Base interactions energy: -576.594 where: short stacking energy: -248.311 Base-Backbone interact. energy: 0.486 local terms energy: -274.502741 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -944.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.609476 (E_RNA) where: Base-Base interactions energy: -552.209 where: short stacking energy: -222.311 Base-Backbone interact. energy: 1.564 local terms energy: -242.964740 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -944.836067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.836067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.236067 (E_RNA) where: Base-Base interactions energy: -525.667 where: short stacking energy: -226.224 Base-Backbone interact. energy: 0.730 local terms energy: -272.299438 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: -147.600 (S_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: 278 Temperature: 1.200000 Total energy: -837.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.601239 (E_RNA) where: Base-Base interactions energy: -464.443 where: short stacking energy: -197.632 Base-Backbone interact. energy: -0.744 local terms energy: -226.414401 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -802.658393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.658393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.258393 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -179.740 Base-Backbone interact. energy: 3.070 local terms energy: -209.156542 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: -149.400 (S_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: -805.986638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.986638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.186638 (E_RNA) where: Base-Base interactions energy: -464.951 where: short stacking energy: -177.044 Base-Backbone interact. energy: -2.116 local terms energy: -202.120206 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: -136.800 (S_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: 278 Temperature: 1.350000 Total energy: -785.010476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.010476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.010476 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -179.239 Base-Backbone interact. energy: 0.350 local terms energy: -224.110010 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: -144.000 (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: 279 Temperature: 0.900000 Total energy: -1125.555445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.555445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.155445 (E_RNA) where: Base-Base interactions energy: -679.235 where: short stacking energy: -261.573 Base-Backbone interact. energy: -0.633 local terms energy: -296.287353 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: -149.400 (S_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: 279 Temperature: 0.950000 Total energy: -1087.732108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.732108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.332108 (E_RNA) where: Base-Base interactions energy: -632.015 where: short stacking energy: -270.043 Base-Backbone interact. energy: -0.640 local terms energy: -305.677369 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1055.910678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.910678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.710678 (E_RNA) where: Base-Base interactions energy: -614.490 where: short stacking energy: -253.450 Base-Backbone interact. energy: -0.065 local terms energy: -290.155484 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -988.771601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.771601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.371601 (E_RNA) where: Base-Base interactions energy: -563.702 where: short stacking energy: -244.992 Base-Backbone interact. energy: 0.169 local terms energy: -275.838812 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -914.626092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.626092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.226092 (E_RNA) where: Base-Base interactions energy: -522.880 where: short stacking energy: -212.773 Base-Backbone interact. energy: -1.951 local terms energy: -240.395148 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -940.179682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.779682 (E_RNA) where: Base-Base interactions energy: -522.184 where: short stacking energy: -208.917 Base-Backbone interact. energy: -0.280 local terms energy: -268.315787 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -852.436702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.436702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.036702 (E_RNA) where: Base-Base interactions energy: -461.773 where: short stacking energy: -181.754 Base-Backbone interact. energy: -0.521 local terms energy: -240.742460 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -814.585509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.585509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.985509 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -179.377 Base-Backbone interact. energy: 4.057 local terms energy: -232.616642 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: -147.600 (S_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: 279 Temperature: 1.300000 Total energy: -817.590805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.590805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.790805 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -189.914 Base-Backbone interact. energy: 2.687 local terms energy: -226.928873 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: -145.800 (S_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: 279 Temperature: 1.350000 Total energy: -780.054534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.054534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.254534 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -171.630 Base-Backbone interact. energy: -2.417 local terms energy: -224.108565 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1127.553355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.553355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.153355 (E_RNA) where: Base-Base interactions energy: -692.977 where: short stacking energy: -267.376 Base-Backbone interact. energy: 3.143 local terms energy: -288.319396 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1091.242749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.242749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.042749 (E_RNA) where: Base-Base interactions energy: -628.557 where: short stacking energy: -276.628 Base-Backbone interact. energy: -0.544 local terms energy: -310.941347 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -67.827 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -85.990 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1040.578165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.578165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.378165 (E_RNA) where: Base-Base interactions energy: -617.769 where: short stacking energy: -260.208 Base-Backbone interact. energy: 1.197 local terms energy: -272.806298 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -964.248467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.248467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.448466 (E_RNA) where: Base-Base interactions energy: -539.699 where: short stacking energy: -239.534 Base-Backbone interact. energy: -0.943 local terms energy: -277.807133 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -946.980487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.980487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.580487 (E_RNA) where: Base-Base interactions energy: -531.005 where: short stacking energy: -216.607 Base-Backbone interact. energy: -0.744 local terms energy: -265.831715 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -949.013579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.013579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.613579 (E_RNA) where: Base-Base interactions energy: -535.779 where: short stacking energy: -227.519 Base-Backbone interact. energy: -0.639 local terms energy: -263.195064 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -861.641334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.641334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.841334 (E_RNA) where: Base-Base interactions energy: -488.019 where: short stacking energy: -198.592 Base-Backbone interact. energy: -0.182 local terms energy: -227.640099 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -813.713592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.713592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.713592 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -172.451 Base-Backbone interact. energy: -1.575 local terms energy: -233.362133 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -144.000 (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: 280 Temperature: 1.300000 Total energy: -801.753075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.153075 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.799 local terms energy: -220.222990 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: -147.600 (S_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: 280 Temperature: 1.350000 Total energy: -803.725862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.725862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.525862 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -167.681 Base-Backbone interact. energy: 1.393 local terms energy: -218.593320 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1147.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.706216 (E_RNA) where: Base-Base interactions energy: -689.697 where: short stacking energy: -262.032 Base-Backbone interact. energy: -2.538 local terms energy: -305.471769 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1086.797268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.797268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.197268 (E_RNA) where: Base-Base interactions energy: -641.320 where: short stacking energy: -265.922 Base-Backbone interact. energy: -0.056 local terms energy: -297.821029 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: -147.600 (S_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: 281 Temperature: 1.000000 Total energy: -1059.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.081017 (E_RNA) where: Base-Base interactions energy: -603.544 where: short stacking energy: -255.725 Base-Backbone interact. energy: 2.215 local terms energy: -306.752750 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -81.521 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -962.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.342801 (E_RNA) where: Base-Base interactions energy: -542.635 where: short stacking energy: -209.639 Base-Backbone interact. energy: -1.946 local terms energy: -266.762152 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -954.505338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.505338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.505338 (E_RNA) where: Base-Base interactions energy: -548.201 where: short stacking energy: -248.810 Base-Backbone interact. energy: -0.485 local terms energy: -261.819069 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: -144.000 (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: 281 Temperature: 1.150000 Total energy: -953.441462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.441462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.841462 (E_RNA) where: Base-Base interactions energy: -540.595 where: short stacking energy: -230.235 Base-Backbone interact. energy: -1.548 local terms energy: -263.698790 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: -147.600 (S_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: 281 Temperature: 1.200000 Total energy: -849.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.448353 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -199.093 Base-Backbone interact. energy: -0.915 local terms energy: -242.196078 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: -144.000 (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: 281 Temperature: 1.250000 Total energy: -831.104500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.104500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.104500 (E_RNA) where: Base-Base interactions energy: -460.748 where: short stacking energy: -197.618 Base-Backbone interact. energy: -0.642 local terms energy: -225.715103 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: -144.000 (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: 281 Temperature: 1.300000 Total energy: -815.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.587677 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -186.965 Base-Backbone interact. energy: -1.146 local terms energy: -190.040410 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -145.800 (S_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: 281 Temperature: 1.350000 Total energy: -819.780007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.780007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.380007 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.695 local terms energy: -238.965465 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1137.676307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.676307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.076307 (E_RNA) where: Base-Base interactions energy: -693.913 where: short stacking energy: -270.514 Base-Backbone interact. energy: -1.432 local terms energy: -294.731174 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1081.690605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.690605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.490605 (E_RNA) where: Base-Base interactions energy: -637.900 where: short stacking energy: -261.302 Base-Backbone interact. energy: -0.662 local terms energy: -291.928186 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: -151.200 (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: 282 Temperature: 1.000000 Total energy: -1055.863726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.863726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.463726 (E_RNA) where: Base-Base interactions energy: -609.940 where: short stacking energy: -245.660 Base-Backbone interact. energy: -0.008 local terms energy: -296.515149 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -953.033620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.033620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.633620 (E_RNA) where: Base-Base interactions energy: -532.713 where: short stacking energy: -233.216 Base-Backbone interact. energy: -1.082 local terms energy: -269.838853 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -983.106623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.106623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.106623 (E_RNA) where: Base-Base interactions energy: -559.732 where: short stacking energy: -244.624 Base-Backbone interact. energy: -0.568 local terms energy: -278.806093 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -144.000 (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: 282 Temperature: 1.150000 Total energy: -953.641823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.041823 (E_RNA) where: Base-Base interactions energy: -550.382 where: short stacking energy: -213.934 Base-Backbone interact. energy: -3.639 local terms energy: -252.020664 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -836.482136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.482136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.082136 (E_RNA) where: Base-Base interactions energy: -450.653 where: short stacking energy: -192.254 Base-Backbone interact. energy: -0.841 local terms energy: -235.587838 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -813.465483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.465483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.265483 (E_RNA) where: Base-Base interactions energy: -452.109 where: short stacking energy: -178.491 Base-Backbone interact. energy: 1.439 local terms energy: -211.595539 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: -151.200 (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: 282 Temperature: 1.300000 Total energy: -836.438136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.438136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.838136 (E_RNA) where: Base-Base interactions energy: -461.892 where: short stacking energy: -195.925 Base-Backbone interact. energy: -3.874 local terms energy: -223.071831 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: -147.600 (S_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: 282 Temperature: 1.350000 Total energy: -814.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.040946 (E_RNA) where: Base-Base interactions energy: -453.248 where: short stacking energy: -193.091 Base-Backbone interact. energy: -1.304 local terms energy: -217.488751 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1128.367260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.367260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.167260 (E_RNA) where: Base-Base interactions energy: -670.251 where: short stacking energy: -265.039 Base-Backbone interact. energy: -0.722 local terms energy: -306.194248 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1080.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.026212 (E_RNA) where: Base-Base interactions energy: -621.707 where: short stacking energy: -260.377 Base-Backbone interact. energy: -1.076 local terms energy: -308.243661 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1060.941856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.941856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.741856 (E_RNA) where: Base-Base interactions energy: -620.307 where: short stacking energy: -259.641 Base-Backbone interact. energy: 0.275 local terms energy: -289.709945 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -80.900 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -991.583375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.583375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.183375 (E_RNA) where: Base-Base interactions energy: -560.463 where: short stacking energy: -248.738 Base-Backbone interact. energy: -1.375 local terms energy: -280.344756 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -916.664273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.464273 (E_RNA) where: Base-Base interactions energy: -517.039 where: short stacking energy: -224.664 Base-Backbone interact. energy: -0.740 local terms energy: -247.684771 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -952.832033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.832033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.832033 (E_RNA) where: Base-Base interactions energy: -540.970 where: short stacking energy: -232.317 Base-Backbone interact. energy: -0.802 local terms energy: -267.060554 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: -144.000 (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: 283 Temperature: 1.200000 Total energy: -866.350223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.350223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.950223 (E_RNA) where: Base-Base interactions energy: -480.030 where: short stacking energy: -208.284 Base-Backbone interact. energy: -1.095 local terms energy: -244.824946 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -829.722117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.722117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.122117 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -191.933 Base-Backbone interact. energy: -2.896 local terms energy: -224.726377 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: -147.600 (S_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: 283 Temperature: 1.300000 Total energy: -797.166600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.166600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.566600 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.459 local terms energy: -217.610910 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: -147.600 (S_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: 283 Temperature: 1.350000 Total energy: -776.793487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.793487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.193487 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.330 local terms energy: -210.911419 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1139.415814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.415814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.015814 (E_RNA) where: Base-Base interactions energy: -691.134 where: short stacking energy: -259.792 Base-Backbone interact. energy: -1.293 local terms energy: -297.589532 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1072.782722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.782722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.582722 (E_RNA) where: Base-Base interactions energy: -623.571 where: short stacking energy: -277.302 Base-Backbone interact. energy: -0.377 local terms energy: -297.634636 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: -151.200 (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: 284 Temperature: 1.000000 Total energy: -1064.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.666113 (E_RNA) where: Base-Base interactions energy: -631.590 where: short stacking energy: -255.366 Base-Backbone interact. energy: 0.683 local terms energy: -285.758664 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -76.188 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -940.606368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.606368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.206368 (E_RNA) where: Base-Base interactions energy: -536.902 where: short stacking energy: -220.808 Base-Backbone interact. energy: -0.386 local terms energy: -253.918725 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -967.820044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.820044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.620044 (E_RNA) where: Base-Base interactions energy: -564.238 where: short stacking energy: -255.712 Base-Backbone interact. energy: 2.556 local terms energy: -254.937541 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -929.762718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.162718 (E_RNA) where: Base-Base interactions energy: -522.920 where: short stacking energy: -224.004 Base-Backbone interact. energy: 3.579 local terms energy: -262.822385 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: -147.600 (S_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: 284 Temperature: 1.200000 Total energy: -871.019318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.019318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.819318 (E_RNA) where: Base-Base interactions energy: -479.172 where: short stacking energy: -203.390 Base-Backbone interact. energy: -0.676 local terms energy: -239.971098 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -821.692923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.692923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.292923 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -180.184 Base-Backbone interact. energy: 0.874 local terms energy: -238.034543 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: -149.400 (S_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: 284 Temperature: 1.300000 Total energy: -813.717868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.717868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.117868 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.929 local terms energy: -222.546681 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: -147.600 (S_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: 284 Temperature: 1.350000 Total energy: -795.528173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.528173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.128173 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.496 local terms energy: -199.575582 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1128.106676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.106676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.506676 (E_RNA) where: Base-Base interactions energy: -680.819 where: short stacking energy: -262.215 Base-Backbone interact. energy: -2.968 local terms energy: -296.719456 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -147.600 (S_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: 285 Temperature: 0.950000 Total energy: -1070.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.995842 (E_RNA) where: Base-Base interactions energy: -647.284 where: short stacking energy: -271.443 Base-Backbone interact. energy: 0.708 local terms energy: -272.420055 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1063.467746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.667746 (E_RNA) where: Base-Base interactions energy: -637.962 where: short stacking energy: -264.621 Base-Backbone interact. energy: 2.792 local terms energy: -282.497718 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -78.481 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -993.079034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.079034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.679034 (E_RNA) where: Base-Base interactions energy: -583.115 where: short stacking energy: -249.678 Base-Backbone interact. energy: -0.668 local terms energy: -259.895917 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -953.145708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.145708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.745708 (E_RNA) where: Base-Base interactions energy: -557.243 where: short stacking energy: -231.277 Base-Backbone interact. energy: -0.113 local terms energy: -246.389909 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -948.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.169632 (E_RNA) where: Base-Base interactions energy: -557.997 where: short stacking energy: -235.427 Base-Backbone interact. energy: -1.891 local terms energy: -237.281237 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -857.061211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.061211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.661211 (E_RNA) where: Base-Base interactions energy: -462.713 where: short stacking energy: -206.208 Base-Backbone interact. energy: -0.423 local terms energy: -244.525658 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -823.370764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.370764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.970764 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -190.569 Base-Backbone interact. energy: -1.186 local terms energy: -224.360738 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: -149.400 (S_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: 285 Temperature: 1.300000 Total energy: -797.242317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.242317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.842317 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -166.006 Base-Backbone interact. energy: -1.066 local terms energy: -209.589094 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: -149.400 (S_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: 285 Temperature: 1.350000 Total energy: -810.676550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.676550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.876550 (E_RNA) where: Base-Base interactions energy: -451.007 where: short stacking energy: -177.196 Base-Backbone interact. energy: 1.796 local terms energy: -215.665177 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1123.021279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.021279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.421279 (E_RNA) where: Base-Base interactions energy: -674.620 where: short stacking energy: -262.547 Base-Backbone interact. energy: -1.675 local terms energy: -299.126044 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -79.433 Dist. restrs. and SS energy: -147.600 (S_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: 286 Temperature: 0.950000 Total energy: -1067.179781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.179781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.579781 (E_RNA) where: Base-Base interactions energy: -637.897 where: short stacking energy: -250.675 Base-Backbone interact. energy: -0.662 local terms energy: -281.020714 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1061.423028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.423028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.823028 (E_RNA) where: Base-Base interactions energy: -624.709 where: short stacking energy: -261.530 Base-Backbone interact. energy: -0.194 local terms energy: -288.920059 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1013.206910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.206910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.806910 (E_RNA) where: Base-Base interactions energy: -577.229 where: short stacking energy: -251.467 Base-Backbone interact. energy: -0.121 local terms energy: -286.456664 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -943.153972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.153972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.753972 (E_RNA) where: Base-Base interactions energy: -529.863 where: short stacking energy: -230.145 Base-Backbone interact. energy: -1.911 local terms energy: -261.980383 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -881.570400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.570400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.770400 (E_RNA) where: Base-Base interactions energy: -499.068 where: short stacking energy: -204.973 Base-Backbone interact. energy: -1.661 local terms energy: -235.041128 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: -145.800 (S_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: 286 Temperature: 1.200000 Total energy: -838.369704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.369704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.769704 (E_RNA) where: Base-Base interactions energy: -455.047 where: short stacking energy: -186.949 Base-Backbone interact. energy: -0.894 local terms energy: -234.828460 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: -147.600 (S_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: 286 Temperature: 1.250000 Total energy: -830.490103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.490103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.090103 (E_RNA) where: Base-Base interactions energy: -455.949 where: short stacking energy: -193.927 Base-Backbone interact. energy: -0.738 local terms energy: -224.403449 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: -149.400 (S_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: 286 Temperature: 1.300000 Total energy: -832.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.447658 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -207.208 Base-Backbone interact. energy: -0.993 local terms energy: -242.182160 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: -144.000 (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: 286 Temperature: 1.350000 Total energy: -783.297615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.297615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.697615 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -169.390 Base-Backbone interact. energy: -1.273 local terms energy: -210.760778 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1152.395780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.395780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.995780 (E_RNA) where: Base-Base interactions energy: -696.209 where: short stacking energy: -268.393 Base-Backbone interact. energy: -0.883 local terms energy: -305.904083 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1086.822418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.822418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.422418 (E_RNA) where: Base-Base interactions energy: -643.211 where: short stacking energy: -269.595 Base-Backbone interact. energy: -0.843 local terms energy: -293.367895 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -81.112 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1062.387591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.387591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.187591 (E_RNA) where: Base-Base interactions energy: -636.762 where: short stacking energy: -254.944 Base-Backbone interact. energy: -2.017 local terms energy: -272.408859 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1009.364126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.364126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.964126 (E_RNA) where: Base-Base interactions energy: -583.922 where: short stacking energy: -245.157 Base-Backbone interact. energy: -0.274 local terms energy: -275.768246 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -74.611 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -976.081742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.081742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.681742 (E_RNA) where: Base-Base interactions energy: -558.840 where: short stacking energy: -234.572 Base-Backbone interact. energy: -0.290 local terms energy: -267.551670 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -909.133290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.133290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.733290 (E_RNA) where: Base-Base interactions energy: -508.822 where: short stacking energy: -206.741 Base-Backbone interact. energy: -0.486 local terms energy: -250.425705 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -843.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.778357 (E_RNA) where: Base-Base interactions energy: -463.946 where: short stacking energy: -185.095 Base-Backbone interact. energy: -1.023 local terms energy: -228.809612 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -845.150377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.750377 (E_RNA) where: Base-Base interactions energy: -469.001 where: short stacking energy: -213.315 Base-Backbone interact. energy: -1.644 local terms energy: -225.104792 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: -149.400 (S_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: 287 Temperature: 1.300000 Total energy: -822.788575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.788575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.988575 (E_RNA) where: Base-Base interactions energy: -474.630 where: short stacking energy: -191.674 Base-Backbone interact. energy: 3.924 local terms energy: -206.282739 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -145.800 (S_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: 287 Temperature: 1.350000 Total energy: -790.238100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.238100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.438100 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.108 local terms energy: -212.273347 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1122.845685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.845685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.445685 (E_RNA) where: Base-Base interactions energy: -669.967 where: short stacking energy: -284.024 Base-Backbone interact. energy: -0.939 local terms energy: -302.539537 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1068.845700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.845700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.645700 (E_RNA) where: Base-Base interactions energy: -634.958 where: short stacking energy: -267.765 Base-Backbone interact. energy: -1.199 local terms energy: -281.488884 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1033.492689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.492689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.892689 (E_RNA) where: Base-Base interactions energy: -601.094 where: short stacking energy: -251.188 Base-Backbone interact. energy: -0.476 local terms energy: -284.323083 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1049.823689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.823689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.623689 (E_RNA) where: Base-Base interactions energy: -610.439 where: short stacking energy: -252.209 Base-Backbone interact. energy: -0.814 local terms energy: -287.370642 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -980.107897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.107897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.707897 (E_RNA) where: Base-Base interactions energy: -551.858 where: short stacking energy: -251.687 Base-Backbone interact. energy: -1.736 local terms energy: -277.113616 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -913.053951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.053951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.653951 (E_RNA) where: Base-Base interactions energy: -517.591 where: short stacking energy: -219.670 Base-Backbone interact. energy: -0.604 local terms energy: -245.459075 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -887.420380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.420380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.220380 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -201.015 Base-Backbone interact. energy: -2.460 local terms energy: -236.959661 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -832.002114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.002114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.402114 (E_RNA) where: Base-Base interactions energy: -457.780 where: short stacking energy: -183.840 Base-Backbone interact. energy: -0.424 local terms energy: -226.197621 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: -147.600 (S_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: 288 Temperature: 1.300000 Total energy: -802.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.265106 (E_RNA) where: Base-Base interactions energy: -450.551 where: short stacking energy: -188.852 Base-Backbone interact. energy: -1.135 local terms energy: -201.578851 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: -149.400 (S_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: 288 Temperature: 1.350000 Total energy: -762.407568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.407568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.407568 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -174.154 Base-Backbone interact. energy: 1.663 local terms energy: -195.925927 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -144.000 (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: 289 Temperature: 0.900000 Total energy: -1138.426958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.226958 (E_RNA) where: Base-Base interactions energy: -683.245 where: short stacking energy: -275.527 Base-Backbone interact. energy: 1.379 local terms energy: -305.361697 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -83.536 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1067.844320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.844320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.244320 (E_RNA) where: Base-Base interactions energy: -614.323 where: short stacking energy: -267.004 Base-Backbone interact. energy: -0.534 local terms energy: -305.387189 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1048.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.700373 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -253.116 Base-Backbone interact. energy: 0.035 local terms energy: -265.399917 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1038.138581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.138581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.738581 (E_RNA) where: Base-Base interactions energy: -603.047 where: short stacking energy: -244.856 Base-Backbone interact. energy: -0.628 local terms energy: -285.063271 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -980.534168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.534168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.334168 (E_RNA) where: Base-Base interactions energy: -566.900 where: short stacking energy: -231.049 Base-Backbone interact. energy: -0.635 local terms energy: -261.799667 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -76.269 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -924.525549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.125549 (E_RNA) where: Base-Base interactions energy: -513.066 where: short stacking energy: -216.500 Base-Backbone interact. energy: 0.726 local terms energy: -262.785782 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -878.067504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.067504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.667504 (E_RNA) where: Base-Base interactions energy: -483.474 where: short stacking energy: -200.660 Base-Backbone interact. energy: 2.105 local terms energy: -247.298463 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -801.594039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.594039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.194039 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -184.971 Base-Backbone interact. energy: -0.763 local terms energy: -213.491489 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: -149.400 (S_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: 289 Temperature: 1.300000 Total energy: -807.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.059240 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -187.821 Base-Backbone interact. energy: -1.431 local terms energy: -211.207155 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: -147.600 (S_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: 289 Temperature: 1.350000 Total energy: -794.258987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.258987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.058987 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.774 local terms energy: -219.482682 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1136.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.036264 (E_RNA) where: Base-Base interactions energy: -681.603 where: short stacking energy: -267.547 Base-Backbone interact. energy: -1.273 local terms energy: -302.160644 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -78.301 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1063.406478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.406478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.206478 (E_RNA) where: Base-Base interactions energy: -619.156 where: short stacking energy: -277.194 Base-Backbone interact. energy: 0.438 local terms energy: -293.488835 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -78.382 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1055.261542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.261542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.061542 (E_RNA) where: Base-Base interactions energy: -628.468 where: short stacking energy: -247.927 Base-Backbone interact. energy: -0.493 local terms energy: -275.100929 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1043.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.326260 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -273.716 Base-Backbone interact. energy: -0.831 local terms energy: -269.368324 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -973.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.212784 (E_RNA) where: Base-Base interactions energy: -560.688 where: short stacking energy: -228.714 Base-Backbone interact. energy: -2.506 local terms energy: -259.018669 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -913.218771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.218771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.818771 (E_RNA) where: Base-Base interactions energy: -518.164 where: short stacking energy: -227.709 Base-Backbone interact. energy: 0.677 local terms energy: -246.331220 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -862.464399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.464399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.264399 (E_RNA) where: Base-Base interactions energy: -473.924 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.419 local terms energy: -236.922063 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -842.253117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.253117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453117 (E_RNA) where: Base-Base interactions energy: -450.997 where: short stacking energy: -194.876 Base-Backbone interact. energy: -0.902 local terms energy: -244.554334 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: -145.800 (S_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: 290 Temperature: 1.300000 Total energy: -816.440846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.640846 (E_RNA) where: Base-Base interactions energy: -464.512 where: short stacking energy: -200.354 Base-Backbone interact. energy: 1.428 local terms energy: -207.556911 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: -145.800 (S_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: 290 Temperature: 1.350000 Total energy: -789.816884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.816884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.216884 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.845 local terms energy: -211.440113 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1145.984086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.984086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.784086 (E_RNA) where: Base-Base interactions energy: -702.755 where: short stacking energy: -268.646 Base-Backbone interact. energy: -1.558 local terms energy: -290.470442 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1067.407555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.407555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.207555 (E_RNA) where: Base-Base interactions energy: -639.492 where: short stacking energy: -269.286 Base-Backbone interact. energy: 1.348 local terms energy: -278.063981 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: -151.200 (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: 291 Temperature: 1.000000 Total energy: -1059.507541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.507541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.107541 (E_RNA) where: Base-Base interactions energy: -619.045 where: short stacking energy: -262.516 Base-Backbone interact. energy: -1.814 local terms energy: -289.249256 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1041.842700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.842700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.442700 (E_RNA) where: Base-Base interactions energy: -611.830 where: short stacking energy: -256.025 Base-Backbone interact. energy: -0.972 local terms energy: -279.640604 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -970.818422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.818422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.418422 (E_RNA) where: Base-Base interactions energy: -573.307 where: short stacking energy: -235.325 Base-Backbone interact. energy: 1.489 local terms energy: -249.599832 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -921.368293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.368293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.768293 (E_RNA) where: Base-Base interactions energy: -530.431 where: short stacking energy: -214.942 Base-Backbone interact. energy: 1.244 local terms energy: -244.581174 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -852.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.810881 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -209.913 Base-Backbone interact. energy: -0.562 local terms energy: -233.788014 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -820.408387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.408387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.808387 (E_RNA) where: Base-Base interactions energy: -451.759 where: short stacking energy: -195.353 Base-Backbone interact. energy: -0.065 local terms energy: -220.983978 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: -147.600 (S_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: -810.772658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.772658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.772658 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -186.824 Base-Backbone interact. energy: 0.679 local terms energy: -219.423053 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: -144.000 (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: 291 Temperature: 1.350000 Total energy: -792.834351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.834351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.434351 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -183.038 Base-Backbone interact. energy: -1.949 local terms energy: -197.239390 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1124.373295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.373295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.173295 (E_RNA) where: Base-Base interactions energy: -680.745 where: short stacking energy: -252.705 Base-Backbone interact. energy: -2.017 local terms energy: -290.411761 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1076.796502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.796502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.396502 (E_RNA) where: Base-Base interactions energy: -633.294 where: short stacking energy: -266.167 Base-Backbone interact. energy: -0.024 local terms energy: -294.078754 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1051.495347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.495347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.295347 (E_RNA) where: Base-Base interactions energy: -615.653 where: short stacking energy: -270.914 Base-Backbone interact. energy: -1.293 local terms energy: -283.350129 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -84.520 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1028.444200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.444200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.244200 (E_RNA) where: Base-Base interactions energy: -613.119 where: short stacking energy: -255.585 Base-Backbone interact. energy: -2.133 local terms energy: -261.992231 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -73.079 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -953.684442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.684442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.484442 (E_RNA) where: Base-Base interactions energy: -570.344 where: short stacking energy: -221.609 Base-Backbone interact. energy: -1.649 local terms energy: -230.491004 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -920.952068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.952068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.552068 (E_RNA) where: Base-Base interactions energy: -516.378 where: short stacking energy: -203.204 Base-Backbone interact. energy: 0.130 local terms energy: -255.304312 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -873.848688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.848688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.648688 (E_RNA) where: Base-Base interactions energy: -477.073 where: short stacking energy: -201.801 Base-Backbone interact. energy: 1.914 local terms energy: -247.490099 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -826.555292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.555292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.955292 (E_RNA) where: Base-Base interactions energy: -462.292 where: short stacking energy: -195.996 Base-Backbone interact. energy: -1.140 local terms energy: -215.523550 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: -147.600 (S_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: 292 Temperature: 1.300000 Total energy: -809.015139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.015139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.615139 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -185.933 Base-Backbone interact. energy: 0.291 local terms energy: -222.810186 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -140.400 (S_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: -772.370034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.370034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.170034 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -179.211 Base-Backbone interact. energy: 0.371 local terms energy: -217.172252 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1146.678185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.678185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.278185 (E_RNA) where: Base-Base interactions energy: -700.221 where: short stacking energy: -270.783 Base-Backbone interact. energy: 1.774 local terms energy: -298.831284 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1076.187121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.987121 (E_RNA) where: Base-Base interactions energy: -639.257 where: short stacking energy: -260.664 Base-Backbone interact. energy: 0.584 local terms energy: -286.313731 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: -151.200 (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: 293 Temperature: 1.000000 Total energy: -1049.846311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.446311 (E_RNA) where: Base-Base interactions energy: -613.858 where: short stacking energy: -276.296 Base-Backbone interact. energy: 0.540 local terms energy: -287.128043 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1052.684673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.684673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.484673 (E_RNA) where: Base-Base interactions energy: -623.424 where: short stacking energy: -275.133 Base-Backbone interact. energy: -0.982 local terms energy: -277.078605 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -949.724116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.724116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.524116 (E_RNA) where: Base-Base interactions energy: -523.755 where: short stacking energy: -212.588 Base-Backbone interact. energy: 0.423 local terms energy: -275.192292 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -901.956148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.956148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.356148 (E_RNA) where: Base-Base interactions energy: -503.341 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.444 local terms energy: -250.571753 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -868.373910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.373910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.773910 (E_RNA) where: Base-Base interactions energy: -462.014 where: short stacking energy: -203.214 Base-Backbone interact. energy: -0.937 local terms energy: -257.822141 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: -147.600 (S_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: 293 Temperature: 1.250000 Total energy: -885.159423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.159423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.559423 (E_RNA) where: Base-Base interactions energy: -496.797 where: short stacking energy: -211.354 Base-Backbone interact. energy: -0.687 local terms energy: -240.075911 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: -147.600 (S_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: 293 Temperature: 1.300000 Total energy: -828.108546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.108546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.708546 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -185.664 Base-Backbone interact. energy: -1.344 local terms energy: -229.793623 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: -149.400 (S_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: -749.436055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.636055 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -185.029 Base-Backbone interact. energy: -1.889 local terms energy: -177.975291 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1144.447925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.447925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.247925 (E_RNA) where: Base-Base interactions energy: -692.343 where: short stacking energy: -277.021 Base-Backbone interact. energy: -2.097 local terms energy: -298.808618 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1091.453783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.453783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.253783 (E_RNA) where: Base-Base interactions energy: -637.224 where: short stacking energy: -267.924 Base-Backbone interact. energy: -0.575 local terms energy: -302.455647 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -82.791 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1074.606805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.606805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.206805 (E_RNA) where: Base-Base interactions energy: -628.984 where: short stacking energy: -263.492 Base-Backbone interact. energy: 1.894 local terms energy: -298.116719 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -86.427 Dist. restrs. and SS energy: -149.400 (S_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: 294 Temperature: 1.050000 Total energy: -1044.252114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.252114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.852114 (E_RNA) where: Base-Base interactions energy: -616.548 where: short stacking energy: -266.333 Base-Backbone interact. energy: -0.358 local terms energy: -277.946414 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -962.217623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.217623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.617623 (E_RNA) where: Base-Base interactions energy: -547.232 where: short stacking energy: -223.276 Base-Backbone interact. energy: 1.061 local terms energy: -268.446484 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -904.755811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.755811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.155811 (E_RNA) where: Base-Base interactions energy: -523.334 where: short stacking energy: -222.711 Base-Backbone interact. energy: -0.759 local terms energy: -233.063268 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: -147.600 (S_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: 294 Temperature: 1.200000 Total energy: -868.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.628768 (E_RNA) where: Base-Base interactions energy: -473.687 where: short stacking energy: -199.310 Base-Backbone interact. energy: 1.200 local terms energy: -248.141548 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -831.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.884280 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -194.326 Base-Backbone interact. energy: 0.331 local terms energy: -237.188304 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: -149.400 (S_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: 294 Temperature: 1.300000 Total energy: -773.062283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.062283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.462283 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.551 local terms energy: -200.060154 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: -147.600 (S_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: -748.808678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.808678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.608678 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.141 local terms energy: -202.755644 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1141.681631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.681631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.481631 (E_RNA) where: Base-Base interactions energy: -702.833 where: short stacking energy: -265.882 Base-Backbone interact. energy: -0.514 local terms energy: -287.134710 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1081.848748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.848748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.248748 (E_RNA) where: Base-Base interactions energy: -638.817 where: short stacking energy: -286.288 Base-Backbone interact. energy: -1.326 local terms energy: -294.105550 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -87.371 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1044.648429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.648429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.248429 (E_RNA) where: Base-Base interactions energy: -600.152 where: short stacking energy: -243.088 Base-Backbone interact. energy: -0.576 local terms energy: -294.520598 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -83.375 Dist. restrs. and SS energy: -149.400 (S_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: 295 Temperature: 1.050000 Total energy: -984.333813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.333813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.933813 (E_RNA) where: Base-Base interactions energy: -569.043 where: short stacking energy: -240.322 Base-Backbone interact. energy: -0.788 local terms energy: -265.102719 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1014.937190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.937190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.737190 (E_RNA) where: Base-Base interactions energy: -584.524 where: short stacking energy: -248.597 Base-Backbone interact. energy: 0.565 local terms energy: -279.778229 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -924.129805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.129805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.329805 (E_RNA) where: Base-Base interactions energy: -524.290 where: short stacking energy: -221.412 Base-Backbone interact. energy: 0.766 local terms energy: -254.805576 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: -145.800 (S_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: -858.462531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.462531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.862531 (E_RNA) where: Base-Base interactions energy: -459.561 where: short stacking energy: -205.139 Base-Backbone interact. energy: -0.180 local terms energy: -251.121555 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -815.284072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.284072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.484072 (E_RNA) where: Base-Base interactions energy: -473.919 where: short stacking energy: -195.456 Base-Backbone interact. energy: -0.399 local terms energy: -195.166808 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -145.800 (S_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: 295 Temperature: 1.300000 Total energy: -827.604583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.604583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.804583 (E_RNA) where: Base-Base interactions energy: -464.277 where: short stacking energy: -191.037 Base-Backbone interact. energy: 2.708 local terms energy: -220.235186 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: -145.800 (S_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: -781.756486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.756486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.156486 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.796 local terms energy: -208.681567 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1131.052961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.052961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.852961 (E_RNA) where: Base-Base interactions energy: -701.857 where: short stacking energy: -259.733 Base-Backbone interact. energy: -0.575 local terms energy: -277.421335 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -70.576 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1081.277508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.277508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.077508 (E_RNA) where: Base-Base interactions energy: -624.832 where: short stacking energy: -259.179 Base-Backbone interact. energy: -2.528 local terms energy: -302.717024 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -90.034 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1036.688183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.688183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.088183 (E_RNA) where: Base-Base interactions energy: -595.146 where: short stacking energy: -248.774 Base-Backbone interact. energy: -2.557 local terms energy: -291.385662 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -959.250236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.250236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.050236 (E_RNA) where: Base-Base interactions energy: -536.863 where: short stacking energy: -235.336 Base-Backbone interact. energy: -0.040 local terms energy: -271.147435 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -58.439 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1013.648242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.648242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.848242 (E_RNA) where: Base-Base interactions energy: -583.030 where: short stacking energy: -250.884 Base-Backbone interact. energy: -0.486 local terms energy: -284.332315 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -948.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.561319 (E_RNA) where: Base-Base interactions energy: -552.420 where: short stacking energy: -228.707 Base-Backbone interact. energy: -1.323 local terms energy: -245.818147 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -851.804732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.804732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.404732 (E_RNA) where: Base-Base interactions energy: -477.304 where: short stacking energy: -206.561 Base-Backbone interact. energy: 2.667 local terms energy: -227.768386 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -806.795346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.795346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.995346 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.518 local terms energy: -224.557803 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: -145.800 (S_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: 296 Temperature: 1.300000 Total energy: -809.900238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.900238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.700238 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.854 local terms energy: -212.430237 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: -142.200 (S_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: -798.245016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.245016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045015 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -173.616 Base-Backbone interact. energy: -2.032 local terms energy: -210.419007 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1138.289785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.289785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.089785 (E_RNA) where: Base-Base interactions energy: -690.093 where: short stacking energy: -276.481 Base-Backbone interact. energy: 0.139 local terms energy: -297.135623 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1073.213961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.213961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.813961 (E_RNA) where: Base-Base interactions energy: -635.361 where: short stacking energy: -259.608 Base-Backbone interact. energy: -0.936 local terms energy: -287.516425 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -81.689 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1042.639313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.639313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.239313 (E_RNA) where: Base-Base interactions energy: -614.702 where: short stacking energy: -262.708 Base-Backbone interact. energy: -0.810 local terms energy: -277.727736 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: -149.400 (S_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: 297 Temperature: 1.050000 Total energy: -1018.035801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.035801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.835801 (E_RNA) where: Base-Base interactions energy: -603.076 where: short stacking energy: -258.245 Base-Backbone interact. energy: 0.436 local terms energy: -264.196208 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -929.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.535394 (E_RNA) where: Base-Base interactions energy: -511.319 where: short stacking energy: -213.795 Base-Backbone interact. energy: -1.869 local terms energy: -265.347443 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -940.568721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.568721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.968721 (E_RNA) where: Base-Base interactions energy: -527.382 where: short stacking energy: -227.970 Base-Backbone interact. energy: -1.878 local terms energy: -263.709153 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: -147.600 (S_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: 297 Temperature: 1.200000 Total energy: -881.325739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.325739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.725739 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -203.167 Base-Backbone interact. energy: -0.368 local terms energy: -258.201571 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -863.856468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.856468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.256468 (E_RNA) where: Base-Base interactions energy: -469.564 where: short stacking energy: -208.779 Base-Backbone interact. energy: 2.262 local terms energy: -248.953920 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: -147.600 (S_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: 297 Temperature: 1.300000 Total energy: -788.104963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.104963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.904963 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -161.106 Base-Backbone interact. energy: -1.420 local terms energy: -202.722507 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: -151.200 (S_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: -793.209572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.209572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.009572 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -175.365 Base-Backbone interact. energy: 3.241 local terms energy: -196.113970 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1138.136601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.136601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.936601 (E_RNA) where: Base-Base interactions energy: -688.847 where: short stacking energy: -271.769 Base-Backbone interact. energy: 0.284 local terms energy: -298.373357 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1079.918572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.918572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.118572 (E_RNA) where: Base-Base interactions energy: -638.992 where: short stacking energy: -289.926 Base-Backbone interact. energy: -1.179 local terms energy: -293.947654 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1051.975867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.975867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.575867 (E_RNA) where: Base-Base interactions energy: -601.746 where: short stacking energy: -258.941 Base-Backbone interact. energy: -0.716 local terms energy: -300.114072 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -67.055 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -76.293 Dist. restrs. and SS energy: -149.400 (S_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: 298 Temperature: 1.050000 Total energy: -1027.141116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.141116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.541116 (E_RNA) where: Base-Base interactions energy: -607.859 where: short stacking energy: -247.632 Base-Backbone interact. energy: -0.535 local terms energy: -271.147491 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -941.391530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.391530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.991530 (E_RNA) where: Base-Base interactions energy: -540.727 where: short stacking energy: -226.623 Base-Backbone interact. energy: -0.266 local terms energy: -250.999366 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -905.991450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.991450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.191450 (E_RNA) where: Base-Base interactions energy: -525.043 where: short stacking energy: -223.774 Base-Backbone interact. energy: -1.123 local terms energy: -234.025029 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -881.309076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.309076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.709076 (E_RNA) where: Base-Base interactions energy: -495.772 where: short stacking energy: -196.807 Base-Backbone interact. energy: -0.847 local terms energy: -237.089506 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: -147.600 (S_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: 298 Temperature: 1.250000 Total energy: -856.991410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.991410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.391410 (E_RNA) where: Base-Base interactions energy: -463.589 where: short stacking energy: -201.157 Base-Backbone interact. energy: -0.290 local terms energy: -245.512576 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: -147.600 (S_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: 298 Temperature: 1.300000 Total energy: -801.376154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.376154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.976154 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -166.240 Base-Backbone interact. energy: -2.196 local terms energy: -208.522825 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: -149.400 (S_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: -789.104560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.104560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.904560 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -175.473 Base-Backbone interact. energy: 2.596 local terms energy: -203.285213 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1128.308706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.308706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.108706 (E_RNA) where: Base-Base interactions energy: -684.810 where: short stacking energy: -273.091 Base-Backbone interact. energy: 2.597 local terms energy: -294.895561 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1103.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.519738 (E_RNA) where: Base-Base interactions energy: -647.570 where: short stacking energy: -268.167 Base-Backbone interact. energy: -0.956 local terms energy: -306.994192 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -1057.535162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.535162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.335162 (E_RNA) where: Base-Base interactions energy: -611.152 where: short stacking energy: -259.307 Base-Backbone interact. energy: -1.705 local terms energy: -293.478678 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1034.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.692937 (E_RNA) where: Base-Base interactions energy: -620.228 where: short stacking energy: -250.983 Base-Backbone interact. energy: 2.259 local terms energy: -265.723416 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -947.319901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.319901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.919901 (E_RNA) where: Base-Base interactions energy: -528.692 where: short stacking energy: -223.384 Base-Backbone interact. energy: 4.149 local terms energy: -273.377415 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -851.028407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.028407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.628407 (E_RNA) where: Base-Base interactions energy: -467.599 where: short stacking energy: -188.142 Base-Backbone interact. energy: -0.213 local terms energy: -233.816204 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -822.841218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.841218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.441218 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -187.788 Base-Backbone interact. energy: 0.853 local terms energy: -229.066922 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -841.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.570151 (E_RNA) where: Base-Base interactions energy: -453.383 where: short stacking energy: -177.617 Base-Backbone interact. energy: 3.551 local terms energy: -243.738045 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: -147.600 (S_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: 299 Temperature: 1.300000 Total energy: -870.630826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.630826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.430826 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -202.110 Base-Backbone interact. energy: -1.820 local terms energy: -252.983349 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: -142.200 (S_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: -776.216114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.216114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.216114 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -162.995 Base-Backbone interact. energy: -1.629 local terms energy: -209.108837 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: -144.000 (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: 300 Temperature: 0.900000 Total energy: -1122.453475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.453475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.053475 (E_RNA) where: Base-Base interactions energy: -658.309 where: short stacking energy: -272.363 Base-Backbone interact. energy: -0.927 local terms energy: -313.817204 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1098.556041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.556041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.356041 (E_RNA) where: Base-Base interactions energy: -648.469 where: short stacking energy: -279.977 Base-Backbone interact. energy: -3.159 local terms energy: -295.728451 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1046.802540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.602540 (E_RNA) where: Base-Base interactions energy: -607.333 where: short stacking energy: -260.919 Base-Backbone interact. energy: -1.649 local terms energy: -286.620507 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1018.386134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.386134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.986134 (E_RNA) where: Base-Base interactions energy: -598.764 where: short stacking energy: -248.149 Base-Backbone interact. energy: 0.509 local terms energy: -270.730812 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -77.211 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -911.700078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.700078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.300078 (E_RNA) where: Base-Base interactions energy: -515.188 where: short stacking energy: -215.827 Base-Backbone interact. energy: -0.039 local terms energy: -247.072988 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -898.805086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.805086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.605086 (E_RNA) where: Base-Base interactions energy: -499.933 where: short stacking energy: -188.092 Base-Backbone interact. energy: 0.761 local terms energy: -248.433222 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -839.185589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.185589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.585589 (E_RNA) where: Base-Base interactions energy: -472.122 where: short stacking energy: -194.671 Base-Backbone interact. energy: -0.779 local terms energy: -218.684074 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -834.492518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.492518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.292518 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.463 local terms energy: -258.582267 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -810.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.537172 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -196.855 Base-Backbone interact. energy: 1.406 local terms energy: -222.223703 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: -145.800 (S_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: -762.178228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.178228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.378228 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -159.002 Base-Backbone interact. energy: 0.615 local terms energy: -213.931199 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1119.634506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.634506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.234506 (E_RNA) where: Base-Base interactions energy: -679.157 where: short stacking energy: -269.679 Base-Backbone interact. energy: -2.115 local terms energy: -288.962237 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1088.124710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.124710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.924710 (E_RNA) where: Base-Base interactions energy: -646.520 where: short stacking energy: -265.984 Base-Backbone interact. energy: -0.891 local terms energy: -289.512799 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1071.620767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.620767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.020767 (E_RNA) where: Base-Base interactions energy: -626.028 where: short stacking energy: -269.305 Base-Backbone interact. energy: -0.899 local terms energy: -297.093967 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1045.230743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.230743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.030743 (E_RNA) where: Base-Base interactions energy: -622.929 where: short stacking energy: -273.621 Base-Backbone interact. energy: -0.114 local terms energy: -270.987610 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -929.541311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.541311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.941311 (E_RNA) where: Base-Base interactions energy: -523.038 where: short stacking energy: -228.575 Base-Backbone interact. energy: -0.368 local terms energy: -258.535534 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -892.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.125010 (E_RNA) where: Base-Base interactions energy: -494.432 where: short stacking energy: -185.787 Base-Backbone interact. energy: 0.469 local terms energy: -251.161947 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -876.255389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.255389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.855389 (E_RNA) where: Base-Base interactions energy: -488.536 where: short stacking energy: -182.912 Base-Backbone interact. energy: -2.896 local terms energy: -235.423860 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -849.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.341657 (E_RNA) where: Base-Base interactions energy: -462.614 where: short stacking energy: -206.338 Base-Backbone interact. energy: 2.261 local terms energy: -242.988785 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: -145.800 (S_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: 301 Temperature: 1.300000 Total energy: -813.140164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.140164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.540164 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -176.569 Base-Backbone interact. energy: -1.117 local terms energy: -224.038875 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: -147.600 (S_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: -723.098580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.098580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698580 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -163.296 Base-Backbone interact. energy: 0.728 local terms energy: -178.312124 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1099.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.445498 (E_RNA) where: Base-Base interactions energy: -645.759 where: short stacking energy: -263.534 Base-Backbone interact. energy: -0.992 local terms energy: -301.694592 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: -151.200 (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: 302 Temperature: 0.950000 Total energy: -1087.222022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.222022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.822022 (E_RNA) where: Base-Base interactions energy: -635.133 where: short stacking energy: -254.794 Base-Backbone interact. energy: -2.192 local terms energy: -300.497180 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -90.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1064.968310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.968310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.968310 (E_RNA) where: Base-Base interactions energy: -622.236 where: short stacking energy: -263.450 Base-Backbone interact. energy: 0.591 local terms energy: -299.322831 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -144.000 (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: -1008.203054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.203054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.803054 (E_RNA) where: Base-Base interactions energy: -591.796 where: short stacking energy: -233.964 Base-Backbone interact. energy: -2.083 local terms energy: -264.924281 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -945.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.126391 (E_RNA) where: Base-Base interactions energy: -526.223 where: short stacking energy: -220.078 Base-Backbone interact. energy: -1.487 local terms energy: -266.416914 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -912.514314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.514314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.914314 (E_RNA) where: Base-Base interactions energy: -507.788 where: short stacking energy: -214.847 Base-Backbone interact. energy: -1.312 local terms energy: -255.814425 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -874.969300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.969300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.769300 (E_RNA) where: Base-Base interactions energy: -497.023 where: short stacking energy: -211.817 Base-Backbone interact. energy: -0.312 local terms energy: -226.433395 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -857.633279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.633279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.433279 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -195.446 Base-Backbone interact. energy: -0.589 local terms energy: -251.034578 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -797.295462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.295462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.095462 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -179.181 Base-Backbone interact. energy: -1.425 local terms energy: -207.531453 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: -151.200 (S_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: 302 Temperature: 1.350000 Total energy: -798.679058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.679058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.879058 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -176.626 Base-Backbone interact. energy: -0.871 local terms energy: -204.076041 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1091.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.789159 (E_RNA) where: Base-Base interactions energy: -637.534 where: short stacking energy: -273.975 Base-Backbone interact. energy: 1.257 local terms energy: -307.511952 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: -147.600 (S_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: 303 Temperature: 0.950000 Total energy: -1097.567868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.567868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.967868 (E_RNA) where: Base-Base interactions energy: -642.413 where: short stacking energy: -241.172 Base-Backbone interact. energy: -2.395 local terms energy: -305.159520 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1055.133504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.133504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.933504 (E_RNA) where: Base-Base interactions energy: -606.877 where: short stacking energy: -263.443 Base-Backbone interact. energy: -1.796 local terms energy: -295.260369 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1009.638659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.638659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.038659 (E_RNA) where: Base-Base interactions energy: -613.708 where: short stacking energy: -254.864 Base-Backbone interact. energy: 0.541 local terms energy: -248.871140 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -947.321000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.321000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.921000 (E_RNA) where: Base-Base interactions energy: -546.739 where: short stacking energy: -235.195 Base-Backbone interact. energy: -0.806 local terms energy: -250.376112 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -890.804212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.804212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.404212 (E_RNA) where: Base-Base interactions energy: -503.429 where: short stacking energy: -209.990 Base-Backbone interact. energy: -0.260 local terms energy: -237.715273 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -886.772784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.772784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.372784 (E_RNA) where: Base-Base interactions energy: -503.189 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.732 local terms energy: -233.451635 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -837.262293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.262293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.462293 (E_RNA) where: Base-Base interactions energy: -460.730 where: short stacking energy: -199.210 Base-Backbone interact. energy: -0.575 local terms energy: -230.157186 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: -145.800 (S_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: 303 Temperature: 1.300000 Total energy: -813.184098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.184098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.984098 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -181.664 Base-Backbone interact. energy: -1.397 local terms energy: -222.273493 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: -151.200 (S_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: 303 Temperature: 1.350000 Total energy: -785.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.209336 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.840 local terms energy: -207.671462 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: -144.000 (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: 304 Temperature: 0.900000 Total energy: -1111.475390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.475390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.875390 (E_RNA) where: Base-Base interactions energy: -659.709 where: short stacking energy: -260.537 Base-Backbone interact. energy: -0.704 local terms energy: -303.462660 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1079.196923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.196923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.996923 (E_RNA) where: Base-Base interactions energy: -629.626 where: short stacking energy: -258.990 Base-Backbone interact. energy: -0.642 local terms energy: -297.728831 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1063.236439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.236439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.436439 (E_RNA) where: Base-Base interactions energy: -618.790 where: short stacking energy: -273.138 Base-Backbone interact. energy: -0.739 local terms energy: -297.907278 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -82.490 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1012.604136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.604136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.004136 (E_RNA) where: Base-Base interactions energy: -578.360 where: short stacking energy: -253.681 Base-Backbone interact. energy: -2.007 local terms energy: -284.637793 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -923.873319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.873319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.673319 (E_RNA) where: Base-Base interactions energy: -514.756 where: short stacking energy: -213.545 Base-Backbone interact. energy: -1.059 local terms energy: -256.857626 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -905.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.564683 (E_RNA) where: Base-Base interactions energy: -511.128 where: short stacking energy: -214.211 Base-Backbone interact. energy: 2.360 local terms energy: -248.796988 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: -147.600 (S_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: 304 Temperature: 1.200000 Total energy: -879.398263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.398263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.598263 (E_RNA) where: Base-Base interactions energy: -521.243 where: short stacking energy: -203.834 Base-Backbone interact. energy: 0.671 local terms energy: -213.026809 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -849.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.136462 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -204.874 Base-Backbone interact. energy: -1.543 local terms energy: -227.749071 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: -147.600 (S_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: 304 Temperature: 1.300000 Total energy: -806.224993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.224993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.424993 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -179.643 Base-Backbone interact. energy: 0.180 local terms energy: -222.238527 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: -145.800 (S_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: 304 Temperature: 1.350000 Total energy: -806.125207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.125207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.525207 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -188.250 Base-Backbone interact. energy: -0.150 local terms energy: -222.136125 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1106.005399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.005399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.405399 (E_RNA) where: Base-Base interactions energy: -669.567 where: short stacking energy: -256.989 Base-Backbone interact. energy: -1.253 local terms energy: -287.585016 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1077.759014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.759014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.359014 (E_RNA) where: Base-Base interactions energy: -634.223 where: short stacking energy: -267.712 Base-Backbone interact. energy: -1.088 local terms energy: -293.047304 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -81.144 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1067.249864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.249864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.049864 (E_RNA) where: Base-Base interactions energy: -620.866 where: short stacking energy: -263.687 Base-Backbone interact. energy: -1.303 local terms energy: -293.880212 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -998.098400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.098400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.698400 (E_RNA) where: Base-Base interactions energy: -577.671 where: short stacking energy: -247.220 Base-Backbone interact. energy: 2.025 local terms energy: -273.052263 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -938.973882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.973882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.373882 (E_RNA) where: Base-Base interactions energy: -525.094 where: short stacking energy: -240.566 Base-Backbone interact. energy: -0.016 local terms energy: -266.264024 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -73.373 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -903.465288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.465288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.865288 (E_RNA) where: Base-Base interactions energy: -502.134 where: short stacking energy: -215.767 Base-Backbone interact. energy: 0.710 local terms energy: -254.441216 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: -147.600 (S_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: 305 Temperature: 1.200000 Total energy: -873.023796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.023796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.823796 (E_RNA) where: Base-Base interactions energy: -471.310 where: short stacking energy: -186.574 Base-Backbone interact. energy: -0.281 local terms energy: -250.232692 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -832.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.797471 (E_RNA) where: Base-Base interactions energy: -465.070 where: short stacking energy: -200.346 Base-Backbone interact. energy: 2.006 local terms energy: -225.734107 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: -144.000 (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: 305 Temperature: 1.300000 Total energy: -804.621995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.621995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.621995 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.693 local terms energy: -221.948730 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: -144.000 (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: 305 Temperature: 1.350000 Total energy: -809.751603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.751603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.151603 (E_RNA) where: Base-Base interactions energy: -447.487 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.497 local terms energy: -214.167119 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1110.672320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.672320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.272320 (E_RNA) where: Base-Base interactions energy: -668.290 where: short stacking energy: -266.841 Base-Backbone interact. energy: -2.643 local terms energy: -290.339315 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1090.859978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.659978 (E_RNA) where: Base-Base interactions energy: -645.751 where: short stacking energy: -287.197 Base-Backbone interact. energy: 3.527 local terms energy: -297.436301 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: -151.200 (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: 306 Temperature: 1.000000 Total energy: -1028.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.282451 (E_RNA) where: Base-Base interactions energy: -590.766 where: short stacking energy: -269.427 Base-Backbone interact. energy: -0.280 local terms energy: -286.236711 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -80.338 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1052.461522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.461522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.061522 (E_RNA) where: Base-Base interactions energy: -618.395 where: short stacking energy: -253.948 Base-Backbone interact. energy: 0.268 local terms energy: -284.934112 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -919.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.313258 (E_RNA) where: Base-Base interactions energy: -506.380 where: short stacking energy: -213.227 Base-Backbone interact. energy: -1.075 local terms energy: -260.857953 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -866.626696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.626696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.026696 (E_RNA) where: Base-Base interactions energy: -482.617 where: short stacking energy: -207.554 Base-Backbone interact. energy: 1.092 local terms energy: -237.501857 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: -147.600 (S_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: 306 Temperature: 1.200000 Total energy: -858.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.900872 (E_RNA) where: Base-Base interactions energy: -490.680 where: short stacking energy: -217.377 Base-Backbone interact. energy: -0.511 local terms energy: -223.710687 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: -144.000 (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: 306 Temperature: 1.250000 Total energy: -822.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.914762 (E_RNA) where: Base-Base interactions energy: -455.155 where: short stacking energy: -184.443 Base-Backbone interact. energy: -2.062 local terms energy: -219.697039 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -145.800 (S_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: 306 Temperature: 1.300000 Total energy: -818.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.374267 (E_RNA) where: Base-Base interactions energy: -461.094 where: short stacking energy: -190.741 Base-Backbone interact. energy: 0.667 local terms energy: -210.947616 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -147.600 (S_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: 306 Temperature: 1.350000 Total energy: -765.681595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.681595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.881595 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -163.365 Base-Backbone interact. energy: -1.183 local terms energy: -189.743973 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1122.904765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.904765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.704765 (E_RNA) where: Base-Base interactions energy: -664.481 where: short stacking energy: -276.130 Base-Backbone interact. energy: -3.987 local terms energy: -303.236701 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -78.156 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1078.745018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.745018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.145018 (E_RNA) where: Base-Base interactions energy: -634.251 where: short stacking energy: -264.632 Base-Backbone interact. energy: -0.453 local terms energy: -296.441353 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -77.570 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1080.117478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.117478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.317478 (E_RNA) where: Base-Base interactions energy: -632.142 where: short stacking energy: -274.111 Base-Backbone interact. energy: -0.695 local terms energy: -301.481135 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -84.820 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1039.620577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.620577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.020577 (E_RNA) where: Base-Base interactions energy: -598.086 where: short stacking energy: -239.438 Base-Backbone interact. energy: -3.359 local terms energy: -290.575508 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -931.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.885125 (E_RNA) where: Base-Base interactions energy: -519.394 where: short stacking energy: -210.873 Base-Backbone interact. energy: -0.816 local terms energy: -263.675787 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -863.708409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.708409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.308409 (E_RNA) where: Base-Base interactions energy: -479.874 where: short stacking energy: -212.983 Base-Backbone interact. energy: -0.344 local terms energy: -234.090290 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -853.460485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.460485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.660485 (E_RNA) where: Base-Base interactions energy: -480.823 where: short stacking energy: -196.055 Base-Backbone interact. energy: 2.108 local terms energy: -228.944865 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -845.678022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.678022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.678022 (E_RNA) where: Base-Base interactions energy: -478.648 where: short stacking energy: -206.113 Base-Backbone interact. energy: -2.929 local terms energy: -220.100871 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -144.000 (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: 307 Temperature: 1.300000 Total energy: -805.873196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.273196 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -176.356 Base-Backbone interact. energy: 0.015 local terms energy: -214.725154 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: -147.600 (S_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: 307 Temperature: 1.350000 Total energy: -768.134421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.134421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.134421 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.891 local terms energy: -194.706194 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: -144.000 (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: 308 Temperature: 0.900000 Total energy: -1123.925294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.925294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.725294 (E_RNA) where: Base-Base interactions energy: -666.027 where: short stacking energy: -271.382 Base-Backbone interact. energy: -2.048 local terms energy: -304.650255 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -65.362 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1077.754441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.754441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.554441 (E_RNA) where: Base-Base interactions energy: -629.390 where: short stacking energy: -254.220 Base-Backbone interact. energy: -0.129 local terms energy: -297.035681 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: -151.200 (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: 308 Temperature: 1.000000 Total energy: -1054.587978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.587978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.987978 (E_RNA) where: Base-Base interactions energy: -622.824 where: short stacking energy: -254.136 Base-Backbone interact. energy: -2.534 local terms energy: -281.629568 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1017.035865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.035865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.635865 (E_RNA) where: Base-Base interactions energy: -591.463 where: short stacking energy: -251.465 Base-Backbone interact. energy: -0.314 local terms energy: -275.858704 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -883.269697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.269697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.869697 (E_RNA) where: Base-Base interactions energy: -471.762 where: short stacking energy: -206.091 Base-Backbone interact. energy: -1.152 local terms energy: -260.955120 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: -149.400 (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: 308 Temperature: 1.150000 Total energy: -913.662013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.662013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.062013 (E_RNA) where: Base-Base interactions energy: -516.247 where: short stacking energy: -216.712 Base-Backbone interact. energy: 0.256 local terms energy: -250.070950 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -860.490535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.490535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.890535 (E_RNA) where: Base-Base interactions energy: -493.691 where: short stacking energy: -205.865 Base-Backbone interact. energy: -1.048 local terms energy: -218.151873 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: -147.600 (S_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: -883.610357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.610357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.210357 (E_RNA) where: Base-Base interactions energy: -487.545 where: short stacking energy: -214.845 Base-Backbone interact. energy: 1.272 local terms energy: -247.936962 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -149.400 (S_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: 308 Temperature: 1.300000 Total energy: -808.339158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.339158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.939158 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -186.703 Base-Backbone interact. energy: -1.157 local terms energy: -222.232239 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: -149.400 (S_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: 308 Temperature: 1.350000 Total energy: -775.622107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.622107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.222107 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -176.463 Base-Backbone interact. energy: 5.008 local terms energy: -222.043359 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1115.344908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.344908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.944908 (E_RNA) where: Base-Base interactions energy: -676.733 where: short stacking energy: -255.528 Base-Backbone interact. energy: -0.551 local terms energy: -288.660535 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: -149.400 (S_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: 309 Temperature: 0.950000 Total energy: -1068.045362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.045362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.045362 (E_RNA) where: Base-Base interactions energy: -617.021 where: short stacking energy: -271.799 Base-Backbone interact. energy: 0.961 local terms energy: -307.985568 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -86.227 Dist. restrs. and SS energy: -144.000 (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: 309 Temperature: 1.000000 Total energy: -1068.447281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.447281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.847281 (E_RNA) where: Base-Base interactions energy: -625.618 where: short stacking energy: -246.492 Base-Backbone interact. energy: -0.493 local terms energy: -294.736725 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1033.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.737943 (E_RNA) where: Base-Base interactions energy: -613.761 where: short stacking energy: -260.374 Base-Backbone interact. energy: -0.679 local terms energy: -268.297611 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -881.982526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.982526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.382526 (E_RNA) where: Base-Base interactions energy: -498.065 where: short stacking energy: -220.451 Base-Backbone interact. energy: 0.085 local terms energy: -236.402222 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -915.902985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.902985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.702985 (E_RNA) where: Base-Base interactions energy: -510.128 where: short stacking energy: -229.892 Base-Backbone interact. energy: -1.874 local terms energy: -252.701642 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -852.754879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.754879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.554879 (E_RNA) where: Base-Base interactions energy: -485.158 where: short stacking energy: -183.140 Base-Backbone interact. energy: -1.762 local terms energy: -214.635040 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -857.594547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.594547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.394547 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -198.453 Base-Backbone interact. energy: -1.006 local terms energy: -247.141620 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -819.079476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.079476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.879476 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -191.119 Base-Backbone interact. energy: -0.807 local terms energy: -228.967984 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: -142.200 (S_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: 309 Temperature: 1.350000 Total energy: -777.510302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.510302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.510302 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.849 local terms energy: -223.543386 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: -144.000 (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: 310 Temperature: 0.900000 Total energy: -1116.726288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.726288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.526288 (E_RNA) where: Base-Base interactions energy: -672.804 where: short stacking energy: -271.258 Base-Backbone interact. energy: -2.277 local terms energy: -290.445387 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1095.860689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.860689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.460689 (E_RNA) where: Base-Base interactions energy: -656.617 where: short stacking energy: -257.309 Base-Backbone interact. energy: -0.497 local terms energy: -289.346450 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1061.523601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.523601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.923601 (E_RNA) where: Base-Base interactions energy: -617.441 where: short stacking energy: -256.280 Base-Backbone interact. energy: -1.641 local terms energy: -294.842078 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -65.309 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -78.259 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -993.933098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.933098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.533098 (E_RNA) where: Base-Base interactions energy: -578.536 where: short stacking energy: -232.175 Base-Backbone interact. energy: 0.011 local terms energy: -266.008026 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -898.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.080993 (E_RNA) where: Base-Base interactions energy: -497.712 where: short stacking energy: -217.705 Base-Backbone interact. energy: 0.843 local terms energy: -250.211509 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -876.122364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.122364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.922364 (E_RNA) where: Base-Base interactions energy: -470.459 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.102 local terms energy: -254.360784 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -865.589066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.589066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.389066 (E_RNA) where: Base-Base interactions energy: -480.881 where: short stacking energy: -193.115 Base-Backbone interact. energy: -2.721 local terms energy: -230.786499 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -816.430461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.430461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.030461 (E_RNA) where: Base-Base interactions energy: -466.845 where: short stacking energy: -188.686 Base-Backbone interact. energy: -2.181 local terms energy: -198.004132 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: -149.400 (S_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: 310 Temperature: 1.300000 Total energy: -827.486191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.886191 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -202.815 Base-Backbone interact. energy: -0.583 local terms energy: -229.561945 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: -147.600 (S_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: 310 Temperature: 1.350000 Total energy: -809.850088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.850088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.050088 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -180.384 Base-Backbone interact. energy: -0.810 local terms energy: -234.047945 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1115.088001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.088001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.688001 (E_RNA) where: Base-Base interactions energy: -688.463 where: short stacking energy: -254.563 Base-Backbone interact. energy: -1.658 local terms energy: -275.567510 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1076.804933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.804933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.204933 (E_RNA) where: Base-Base interactions energy: -633.521 where: short stacking energy: -268.577 Base-Backbone interact. energy: -1.360 local terms energy: -294.323425 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: -147.600 (S_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: 311 Temperature: 1.000000 Total energy: -1070.407024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.807024 (E_RNA) where: Base-Base interactions energy: -633.551 where: short stacking energy: -266.552 Base-Backbone interact. energy: -0.546 local terms energy: -288.709786 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -75.881 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1034.647451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.647451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.247451 (E_RNA) where: Base-Base interactions energy: -611.562 where: short stacking energy: -250.997 Base-Backbone interact. energy: -1.042 local terms energy: -272.643466 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -80.073 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -943.356391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.356391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.956391 (E_RNA) where: Base-Base interactions energy: -528.800 where: short stacking energy: -232.218 Base-Backbone interact. energy: -0.528 local terms energy: -264.628468 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -863.237188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.237188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.437188 (E_RNA) where: Base-Base interactions energy: -470.070 where: short stacking energy: -197.118 Base-Backbone interact. energy: -1.384 local terms energy: -245.983316 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: -145.800 (S_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: 311 Temperature: 1.200000 Total energy: -846.040811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.040811 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -208.970 Base-Backbone interact. energy: -0.065 local terms energy: -222.324289 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: -144.000 (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: 311 Temperature: 1.250000 Total energy: -837.974584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.974584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.574584 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -201.740 Base-Backbone interact. energy: -0.608 local terms energy: -224.505891 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: -140.400 (S_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: -817.914488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.914488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.514488 (E_RNA) where: Base-Base interactions energy: -447.727 where: short stacking energy: -186.599 Base-Backbone interact. energy: -2.055 local terms energy: -218.733002 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: -149.400 (S_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: 311 Temperature: 1.350000 Total energy: -791.359219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.359219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.159219 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -182.686 Base-Backbone interact. energy: 1.509 local terms energy: -234.858664 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1103.179480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.179480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.979480 (E_RNA) where: Base-Base interactions energy: -683.772 where: short stacking energy: -263.154 Base-Backbone interact. energy: -0.460 local terms energy: -267.746779 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1089.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.322425 (E_RNA) where: Base-Base interactions energy: -632.082 where: short stacking energy: -273.450 Base-Backbone interact. energy: -0.401 local terms energy: -305.839440 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -85.843 Dist. restrs. and SS energy: -151.200 (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: 312 Temperature: 1.000000 Total energy: -1065.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.879295 (E_RNA) where: Base-Base interactions energy: -631.272 where: short stacking energy: -254.861 Base-Backbone interact. energy: -4.171 local terms energy: -280.436350 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1035.569939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.569939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.369939 (E_RNA) where: Base-Base interactions energy: -604.759 where: short stacking energy: -260.622 Base-Backbone interact. energy: -1.820 local terms energy: -277.790835 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -945.549341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.549341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.949341 (E_RNA) where: Base-Base interactions energy: -542.228 where: short stacking energy: -237.326 Base-Backbone interact. energy: 0.441 local terms energy: -256.162470 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -886.607171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.607171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.007171 (E_RNA) where: Base-Base interactions energy: -502.603 where: short stacking energy: -218.501 Base-Backbone interact. energy: 0.152 local terms energy: -236.555646 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -147.600 (S_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: 312 Temperature: 1.200000 Total energy: -844.492589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.492589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.092589 (E_RNA) where: Base-Base interactions energy: -491.985 where: short stacking energy: -182.564 Base-Backbone interact. energy: -1.389 local terms energy: -201.719041 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -809.055412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.055412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.055412 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -165.901 Base-Backbone interact. energy: -1.197 local terms energy: -230.223827 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: -144.000 (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: 312 Temperature: 1.300000 Total energy: -805.279061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.279061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.679061 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -188.723 Base-Backbone interact. energy: 1.293 local terms energy: -224.614078 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: -147.600 (S_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: 312 Temperature: 1.350000 Total energy: -797.238260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.238260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638260 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.097 local terms energy: -226.259031 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1111.511308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.511308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.111308 (E_RNA) where: Base-Base interactions energy: -680.208 where: short stacking energy: -269.054 Base-Backbone interact. energy: -1.083 local terms energy: -280.820525 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: -149.400 (S_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: 313 Temperature: 0.950000 Total energy: -1091.491952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.491952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.091952 (E_RNA) where: Base-Base interactions energy: -647.992 where: short stacking energy: -275.061 Base-Backbone interact. energy: -1.009 local terms energy: -293.090956 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1080.065236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.065236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.465236 (E_RNA) where: Base-Base interactions energy: -639.251 where: short stacking energy: -266.143 Base-Backbone interact. energy: -2.161 local terms energy: -291.052645 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1025.187369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.187369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.587369 (E_RNA) where: Base-Base interactions energy: -590.260 where: short stacking energy: -248.451 Base-Backbone interact. energy: -1.026 local terms energy: -286.301643 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -926.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.111347 (E_RNA) where: Base-Base interactions energy: -521.024 where: short stacking energy: -219.642 Base-Backbone interact. energy: -0.990 local terms energy: -257.096984 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -909.246763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.246763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.446763 (E_RNA) where: Base-Base interactions energy: -497.078 where: short stacking energy: -203.404 Base-Backbone interact. energy: -0.732 local terms energy: -265.636824 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -145.800 (S_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: 313 Temperature: 1.200000 Total energy: -901.159065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.159065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.959065 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -204.056 Base-Backbone interact. energy: -1.219 local terms energy: -247.594140 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -65.420 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -828.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.193099 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -180.008 Base-Backbone interact. energy: -1.314 local terms energy: -233.963534 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: -145.800 (S_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: 313 Temperature: 1.300000 Total energy: -795.188453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.188453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.588453 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -168.685 Base-Backbone interact. energy: -1.028 local terms energy: -214.069015 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: -147.600 (S_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: 313 Temperature: 1.350000 Total energy: -776.139357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.139357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.739357 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.801 local terms energy: -203.278534 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1102.467049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.467049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.867049 (E_RNA) where: Base-Base interactions energy: -663.524 where: short stacking energy: -268.574 Base-Backbone interact. energy: -1.871 local terms energy: -289.472549 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: -147.600 (S_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: 314 Temperature: 0.950000 Total energy: -1098.461384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.461384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.861384 (E_RNA) where: Base-Base interactions energy: -671.979 where: short stacking energy: -268.035 Base-Backbone interact. energy: -1.530 local terms energy: -277.352557 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1080.920023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.920023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.520023 (E_RNA) where: Base-Base interactions energy: -634.467 where: short stacking energy: -259.526 Base-Backbone interact. energy: -0.943 local terms energy: -296.109341 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -998.182292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.182292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.782292 (E_RNA) where: Base-Base interactions energy: -580.198 where: short stacking energy: -226.274 Base-Backbone interact. energy: -1.651 local terms energy: -266.933381 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -919.886383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.886383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.686383 (E_RNA) where: Base-Base interactions energy: -512.216 where: short stacking energy: -220.122 Base-Backbone interact. energy: -1.049 local terms energy: -255.421327 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -921.787854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.787854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.387854 (E_RNA) where: Base-Base interactions energy: -537.610 where: short stacking energy: -226.782 Base-Backbone interact. energy: 0.386 local terms energy: -235.163369 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -864.413877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.413877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.813877 (E_RNA) where: Base-Base interactions energy: -485.108 where: short stacking energy: -194.141 Base-Backbone interact. energy: 0.057 local terms energy: -231.762888 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -147.600 (S_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: 314 Temperature: 1.250000 Total energy: -860.768765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.768765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.768765 (E_RNA) where: Base-Base interactions energy: -476.336 where: short stacking energy: -184.632 Base-Backbone interact. energy: -1.742 local terms energy: -238.690950 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: -144.000 (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: 314 Temperature: 1.300000 Total energy: -812.306522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.306522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.306522 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -174.326 Base-Backbone interact. energy: 0.617 local terms energy: -225.340587 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: -144.000 (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: 314 Temperature: 1.350000 Total energy: -783.775051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.775051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.375051 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -173.385 Base-Backbone interact. energy: 2.336 local terms energy: -210.366677 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1098.376765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.376765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.776765 (E_RNA) where: Base-Base interactions energy: -646.667 where: short stacking energy: -274.548 Base-Backbone interact. energy: -1.265 local terms energy: -302.844875 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -67.904 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: -147.600 (S_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: 315 Temperature: 0.950000 Total energy: -1097.270824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.270824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.470824 (E_RNA) where: Base-Base interactions energy: -658.593 where: short stacking energy: -259.046 Base-Backbone interact. energy: 0.663 local terms energy: -293.541196 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -75.945 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -1059.662962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.662962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.062962 (E_RNA) where: Base-Base interactions energy: -610.749 where: short stacking energy: -250.723 Base-Backbone interact. energy: -0.530 local terms energy: -300.784138 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1003.263545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.263545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.863545 (E_RNA) where: Base-Base interactions energy: -585.636 where: short stacking energy: -241.073 Base-Backbone interact. energy: -1.753 local terms energy: -266.474912 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -932.622150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.622150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.422150 (E_RNA) where: Base-Base interactions energy: -523.420 where: short stacking energy: -224.085 Base-Backbone interact. energy: -0.362 local terms energy: -266.639886 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -910.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.745902 (E_RNA) where: Base-Base interactions energy: -498.622 where: short stacking energy: -218.183 Base-Backbone interact. energy: -0.512 local terms energy: -260.611675 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -894.896420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.896420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.696420 (E_RNA) where: Base-Base interactions energy: -483.261 where: short stacking energy: -193.971 Base-Backbone interact. energy: -0.791 local terms energy: -259.644685 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -850.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.389181 (E_RNA) where: Base-Base interactions energy: -482.060 where: short stacking energy: -197.883 Base-Backbone interact. energy: -0.827 local terms energy: -218.502704 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: -149.400 (S_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: 315 Temperature: 1.300000 Total energy: -838.887529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.887529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.487529 (E_RNA) where: Base-Base interactions energy: -473.424 where: short stacking energy: -186.409 Base-Backbone interact. energy: 1.434 local terms energy: -217.497833 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: -149.400 (S_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: 315 Temperature: 1.350000 Total energy: -784.328183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.328183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.128183 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -181.815 Base-Backbone interact. energy: 0.424 local terms energy: -211.560169 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1115.387781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.387781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.187781 (E_RNA) where: Base-Base interactions energy: -665.888 where: short stacking energy: -262.072 Base-Backbone interact. energy: -2.297 local terms energy: -296.002651 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1095.179024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.179024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.979024 (E_RNA) where: Base-Base interactions energy: -654.476 where: short stacking energy: -256.744 Base-Backbone interact. energy: -0.776 local terms energy: -288.727205 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1068.123547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.123547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.723547 (E_RNA) where: Base-Base interactions energy: -629.496 where: short stacking energy: -270.068 Base-Backbone interact. energy: -1.713 local terms energy: -287.514656 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -82.002 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1024.070408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.070408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.470408 (E_RNA) where: Base-Base interactions energy: -584.690 where: short stacking energy: -253.011 Base-Backbone interact. energy: -4.363 local terms energy: -287.417801 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -960.805991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.805991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.205991 (E_RNA) where: Base-Base interactions energy: -543.941 where: short stacking energy: -229.873 Base-Backbone interact. energy: 3.021 local terms energy: -272.286158 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -921.629158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.629158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.029158 (E_RNA) where: Base-Base interactions energy: -522.764 where: short stacking energy: -227.194 Base-Backbone interact. energy: -1.021 local terms energy: -250.244947 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: -147.600 (S_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: 316 Temperature: 1.200000 Total energy: -868.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.495186 (E_RNA) where: Base-Base interactions energy: -494.696 where: short stacking energy: -205.826 Base-Backbone interact. energy: -0.447 local terms energy: -225.352561 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -147.600 (S_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: -853.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.882500 (E_RNA) where: Base-Base interactions energy: -485.021 where: short stacking energy: -197.215 Base-Backbone interact. energy: 0.231 local terms energy: -219.093420 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: -149.400 (S_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: 316 Temperature: 1.300000 Total energy: -847.709824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.709824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.309824 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -194.058 Base-Backbone interact. energy: -1.678 local terms energy: -249.059779 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: -149.400 (S_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: 316 Temperature: 1.350000 Total energy: -774.093821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.093821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.493821 (E_RNA) where: Base-Base interactions energy: -415.268 where: short stacking energy: -169.613 Base-Backbone interact. energy: -1.085 local terms energy: -210.140844 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1111.310592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.310592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.110592 (E_RNA) where: Base-Base interactions energy: -667.182 where: short stacking energy: -264.022 Base-Backbone interact. energy: -1.375 local terms energy: -291.552844 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1087.665973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.665973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.465973 (E_RNA) where: Base-Base interactions energy: -651.077 where: short stacking energy: -281.768 Base-Backbone interact. energy: -0.322 local terms energy: -285.067807 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1062.251097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.251097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.651097 (E_RNA) where: Base-Base interactions energy: -615.226 where: short stacking energy: -277.483 Base-Backbone interact. energy: -0.795 local terms energy: -298.630833 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -82.892 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1025.755063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.755063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.555063 (E_RNA) where: Base-Base interactions energy: -606.164 where: short stacking energy: -254.912 Base-Backbone interact. energy: 0.102 local terms energy: -268.492619 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -939.747192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.747192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.347192 (E_RNA) where: Base-Base interactions energy: -526.987 where: short stacking energy: -212.159 Base-Backbone interact. energy: 1.003 local terms energy: -264.362684 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -905.693374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.693374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.493374 (E_RNA) where: Base-Base interactions energy: -519.868 where: short stacking energy: -223.368 Base-Backbone interact. energy: -0.449 local terms energy: -234.176775 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -867.154232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.154232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.954232 (E_RNA) where: Base-Base interactions energy: -487.036 where: short stacking energy: -208.595 Base-Backbone interact. energy: -0.654 local terms energy: -237.264674 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -867.432403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.432403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.232403 (E_RNA) where: Base-Base interactions energy: -489.689 where: short stacking energy: -207.823 Base-Backbone interact. energy: 2.156 local terms energy: -228.699120 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: -151.200 (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: 317 Temperature: 1.300000 Total energy: -862.451317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.451317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.851317 (E_RNA) where: Base-Base interactions energy: -499.946 where: short stacking energy: -199.214 Base-Backbone interact. energy: -1.081 local terms energy: -213.824453 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -147.600 (S_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: 317 Temperature: 1.350000 Total energy: -810.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.733713 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -180.882 Base-Backbone interact. energy: -1.837 local terms energy: -232.000923 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1120.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.341020 (E_RNA) where: Base-Base interactions energy: -682.313 where: short stacking energy: -273.990 Base-Backbone interact. energy: -2.131 local terms energy: -286.896714 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: -149.400 (S_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: 318 Temperature: 0.950000 Total energy: -1097.645271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.645271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.245271 (E_RNA) where: Base-Base interactions energy: -653.608 where: short stacking energy: -284.575 Base-Backbone interact. energy: -1.490 local terms energy: -293.147243 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -86.985 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1068.834062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.834062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.634062 (E_RNA) where: Base-Base interactions energy: -627.643 where: short stacking energy: -249.516 Base-Backbone interact. energy: 2.381 local terms energy: -292.372600 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -73.264 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1021.138277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.138277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.538277 (E_RNA) where: Base-Base interactions energy: -592.028 where: short stacking energy: -250.363 Base-Backbone interact. energy: -1.045 local terms energy: -280.464785 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -83.493 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -958.952672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.952672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.752672 (E_RNA) where: Base-Base interactions energy: -538.126 where: short stacking energy: -230.852 Base-Backbone interact. energy: -0.417 local terms energy: -269.209399 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -887.178327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.178327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.778327 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -209.412 Base-Backbone interact. energy: -0.853 local terms energy: -257.951289 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -855.186668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.186668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.386668 (E_RNA) where: Base-Base interactions energy: -455.001 where: short stacking energy: -195.082 Base-Backbone interact. energy: -0.113 local terms energy: -254.272671 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -831.268081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.268081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.668081 (E_RNA) where: Base-Base interactions energy: -472.151 where: short stacking energy: -197.271 Base-Backbone interact. energy: -1.072 local terms energy: -210.444889 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -147.600 (S_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: 318 Temperature: 1.300000 Total energy: -843.902062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.902062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.702062 (E_RNA) where: Base-Base interactions energy: -488.366 where: short stacking energy: -199.077 Base-Backbone interact. energy: -1.152 local terms energy: -203.184280 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -151.200 (S_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: 318 Temperature: 1.350000 Total energy: -788.413697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.413697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.413697 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -162.996 Base-Backbone interact. energy: 0.857 local terms energy: -210.288678 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: -144.000 (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: 319 Temperature: 0.900000 Total energy: -1115.156733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.156733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.956733 (E_RNA) where: Base-Base interactions energy: -665.229 where: short stacking energy: -253.030 Base-Backbone interact. energy: -3.012 local terms energy: -295.716186 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1053.261039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.261039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.861039 (E_RNA) where: Base-Base interactions energy: -598.618 where: short stacking energy: -259.701 Base-Backbone interact. energy: -0.691 local terms energy: -304.551606 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1049.546035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.546035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.946035 (E_RNA) where: Base-Base interactions energy: -616.324 where: short stacking energy: -243.351 Base-Backbone interact. energy: -1.073 local terms energy: -284.548909 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1022.664953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.664953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.464953 (E_RNA) where: Base-Base interactions energy: -589.730 where: short stacking energy: -236.676 Base-Backbone interact. energy: -0.427 local terms energy: -281.307072 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -963.657392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.057392 (E_RNA) where: Base-Base interactions energy: -560.363 where: short stacking energy: -226.311 Base-Backbone interact. energy: 0.020 local terms energy: -255.714824 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -889.474161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.474161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.074161 (E_RNA) where: Base-Base interactions energy: -498.754 where: short stacking energy: -212.440 Base-Backbone interact. energy: -0.668 local terms energy: -240.652430 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -872.588773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.588773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.988773 (E_RNA) where: Base-Base interactions energy: -483.023 where: short stacking energy: -186.343 Base-Backbone interact. energy: -1.006 local terms energy: -240.959870 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: -147.600 (S_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: 319 Temperature: 1.250000 Total energy: -838.231190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.231190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.031190 (E_RNA) where: Base-Base interactions energy: -455.809 where: short stacking energy: -176.073 Base-Backbone interact. energy: -1.504 local terms energy: -229.718683 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -831.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.683880 (E_RNA) where: Base-Base interactions energy: -458.071 where: short stacking energy: -185.198 Base-Backbone interact. energy: 0.337 local terms energy: -227.949832 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: -145.800 (S_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: 319 Temperature: 1.350000 Total energy: -782.517165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.517165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.917165 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.503 local terms energy: -201.934456 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1097.838043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.838043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.438043 (E_RNA) where: Base-Base interactions energy: -651.085 where: short stacking energy: -251.728 Base-Backbone interact. energy: -1.601 local terms energy: -295.751762 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1069.698790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.698790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.298790 (E_RNA) where: Base-Base interactions energy: -663.446 where: short stacking energy: -274.856 Base-Backbone interact. energy: -0.773 local terms energy: -256.079992 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1082.575792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.375792 (E_RNA) where: Base-Base interactions energy: -645.423 where: short stacking energy: -271.172 Base-Backbone interact. energy: -1.085 local terms energy: -284.867954 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1024.793512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.793512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.593512 (E_RNA) where: Base-Base interactions energy: -606.348 where: short stacking energy: -254.737 Base-Backbone interact. energy: -0.393 local terms energy: -266.852909 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -76.362 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -916.377510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.377510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.977510 (E_RNA) where: Base-Base interactions energy: -502.573 where: short stacking energy: -202.529 Base-Backbone interact. energy: -0.512 local terms energy: -263.892932 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -918.012311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.012311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.612311 (E_RNA) where: Base-Base interactions energy: -508.028 where: short stacking energy: -206.668 Base-Backbone interact. energy: 1.307 local terms energy: -261.891594 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -866.292334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.292334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.292334 (E_RNA) where: Base-Base interactions energy: -468.575 where: short stacking energy: -195.734 Base-Backbone interact. energy: 2.630 local terms energy: -256.347736 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: -144.000 (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: 320 Temperature: 1.250000 Total energy: -836.289078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.289078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.689078 (E_RNA) where: Base-Base interactions energy: -469.387 where: short stacking energy: -213.957 Base-Backbone interact. energy: -0.039 local terms energy: -219.262692 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -147.600 (S_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: 320 Temperature: 1.300000 Total energy: -840.193610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.193610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.993610 (E_RNA) where: Base-Base interactions energy: -479.381 where: short stacking energy: -181.771 Base-Backbone interact. energy: 1.369 local terms energy: -210.981723 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -151.200 (S_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: 320 Temperature: 1.350000 Total energy: -809.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.688881 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -172.519 Base-Backbone interact. energy: -1.136 local terms energy: -218.282063 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1117.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.641920 (E_RNA) where: Base-Base interactions energy: -669.010 where: short stacking energy: -274.759 Base-Backbone interact. energy: -0.495 local terms energy: -297.137280 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1075.125958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.125958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.725958 (E_RNA) where: Base-Base interactions energy: -644.824 where: short stacking energy: -272.876 Base-Backbone interact. energy: -0.456 local terms energy: -280.445946 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1054.411233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.411233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.211233 (E_RNA) where: Base-Base interactions energy: -607.004 where: short stacking energy: -266.069 Base-Backbone interact. energy: -0.526 local terms energy: -295.680828 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -71.372 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -985.660433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.660433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.260433 (E_RNA) where: Base-Base interactions energy: -575.730 where: short stacking energy: -241.264 Base-Backbone interact. energy: 0.092 local terms energy: -260.622961 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -70.677 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -906.650623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.650623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.050623 (E_RNA) where: Base-Base interactions energy: -507.209 where: short stacking energy: -212.907 Base-Backbone interact. energy: -1.655 local terms energy: -250.186761 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -887.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.219237 (E_RNA) where: Base-Base interactions energy: -496.325 where: short stacking energy: -218.667 Base-Backbone interact. energy: -0.979 local terms energy: -238.914401 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -55.792 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -882.738438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.738438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.938438 (E_RNA) where: Base-Base interactions energy: -492.060 where: short stacking energy: -210.083 Base-Backbone interact. energy: -0.483 local terms energy: -244.395538 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -835.034686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.034686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.434686 (E_RNA) where: Base-Base interactions energy: -457.558 where: short stacking energy: -177.663 Base-Backbone interact. energy: 0.263 local terms energy: -230.139788 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: -147.600 (S_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: 321 Temperature: 1.300000 Total energy: -833.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.595830 (E_RNA) where: Base-Base interactions energy: -465.403 where: short stacking energy: -201.882 Base-Backbone interact. energy: -2.121 local terms energy: -218.072433 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -147.600 (S_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: 321 Temperature: 1.350000 Total energy: -771.590674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.590674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.790674 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -173.643 Base-Backbone interact. energy: 0.900 local terms energy: -194.119670 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1137.256281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.256281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.856281 (E_RNA) where: Base-Base interactions energy: -681.687 where: short stacking energy: -271.816 Base-Backbone interact. energy: 1.537 local terms energy: -307.706287 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: -149.400 (S_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: 322 Temperature: 0.950000 Total energy: -1075.003493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.003493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.203493 (E_RNA) where: Base-Base interactions energy: -640.139 where: short stacking energy: -275.895 Base-Backbone interact. energy: -0.770 local terms energy: -288.294644 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1038.788541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.788541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.388541 (E_RNA) where: Base-Base interactions energy: -609.420 where: short stacking energy: -260.444 Base-Backbone interact. energy: 0.064 local terms energy: -280.032870 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -997.861972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.861972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.061972 (E_RNA) where: Base-Base interactions energy: -580.095 where: short stacking energy: -238.073 Base-Backbone interact. energy: -1.445 local terms energy: -270.522106 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -890.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.236835 (E_RNA) where: Base-Base interactions energy: -494.876 where: short stacking energy: -208.132 Base-Backbone interact. energy: -0.804 local terms energy: -243.556825 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -884.714374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.714374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.314374 (E_RNA) where: Base-Base interactions energy: -483.900 where: short stacking energy: -209.475 Base-Backbone interact. energy: -0.286 local terms energy: -251.128685 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -899.769796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.769796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.369796 (E_RNA) where: Base-Base interactions energy: -519.758 where: short stacking energy: -221.528 Base-Backbone interact. energy: -1.253 local terms energy: -229.358432 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -839.742641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.742641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.942641 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -193.152 Base-Backbone interact. energy: -1.142 local terms energy: -218.722584 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: -145.800 (S_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: 322 Temperature: 1.300000 Total energy: -836.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.271796 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -192.300 Base-Backbone interact. energy: 0.716 local terms energy: -223.801670 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: -144.000 (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: 322 Temperature: 1.350000 Total energy: -794.277812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.277812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.077812 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -185.464 Base-Backbone interact. energy: -0.575 local terms energy: -207.839124 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1114.790664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.790664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.590664 (E_RNA) where: Base-Base interactions energy: -679.935 where: short stacking energy: -271.131 Base-Backbone interact. energy: -1.071 local terms energy: -282.584391 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1090.831478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.831478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.631478 (E_RNA) where: Base-Base interactions energy: -649.166 where: short stacking energy: -269.705 Base-Backbone interact. energy: 1.378 local terms energy: -291.843261 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1071.235708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.235708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.835708 (E_RNA) where: Base-Base interactions energy: -630.125 where: short stacking energy: -274.770 Base-Backbone interact. energy: 0.376 local terms energy: -292.086112 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -997.901056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.901056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.101056 (E_RNA) where: Base-Base interactions energy: -580.861 where: short stacking energy: -266.533 Base-Backbone interact. energy: 2.947 local terms energy: -274.187691 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: -145.800 (S_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: 323 Temperature: 1.100000 Total energy: -910.899100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.899100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.499100 (E_RNA) where: Base-Base interactions energy: -509.438 where: short stacking energy: -205.972 Base-Backbone interact. energy: 0.594 local terms energy: -252.655047 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -883.571908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.571908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.571908 (E_RNA) where: Base-Base interactions energy: -494.654 where: short stacking energy: -203.911 Base-Backbone interact. energy: -1.382 local terms energy: -243.535820 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: -144.000 (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: 323 Temperature: 1.200000 Total energy: -858.396589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.396589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.996589 (E_RNA) where: Base-Base interactions energy: -482.432 where: short stacking energy: -210.031 Base-Backbone interact. energy: 0.463 local terms energy: -227.026737 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -858.385715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.385715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.385715 (E_RNA) where: Base-Base interactions energy: -489.007 where: short stacking energy: -206.043 Base-Backbone interact. energy: -0.811 local terms energy: -224.567080 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: -144.000 (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: 323 Temperature: 1.300000 Total energy: -782.420591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.420591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.820591 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -165.209 Base-Backbone interact. energy: -1.093 local terms energy: -206.213877 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: -147.600 (S_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: 323 Temperature: 1.350000 Total energy: -792.464419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.464419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.864419 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -174.497 Base-Backbone interact. energy: -1.368 local terms energy: -229.044468 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1137.509981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.509981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.309981 (E_RNA) where: Base-Base interactions energy: -685.950 where: short stacking energy: -264.670 Base-Backbone interact. energy: -1.940 local terms energy: -298.420202 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1085.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.803222 (E_RNA) where: Base-Base interactions energy: -638.487 where: short stacking energy: -270.384 Base-Backbone interact. energy: -1.463 local terms energy: -293.852831 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1042.758637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.758637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.558637 (E_RNA) where: Base-Base interactions energy: -605.298 where: short stacking energy: -246.232 Base-Backbone interact. energy: -1.387 local terms energy: -284.873327 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -998.361677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.361677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.761677 (E_RNA) where: Base-Base interactions energy: -572.248 where: short stacking energy: -237.486 Base-Backbone interact. energy: -1.699 local terms energy: -276.814187 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -72.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -901.338548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.338548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.938548 (E_RNA) where: Base-Base interactions energy: -515.835 where: short stacking energy: -205.701 Base-Backbone interact. energy: 2.025 local terms energy: -238.128392 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -889.974355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.974355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.374355 (E_RNA) where: Base-Base interactions energy: -506.321 where: short stacking energy: -206.175 Base-Backbone interact. energy: -0.430 local terms energy: -235.623492 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: -147.600 (S_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: 324 Temperature: 1.200000 Total energy: -868.940727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.940727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.540727 (E_RNA) where: Base-Base interactions energy: -491.460 where: short stacking energy: -197.476 Base-Backbone interact. energy: -0.098 local terms energy: -227.982616 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -827.952716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.952716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.552716 (E_RNA) where: Base-Base interactions energy: -450.626 where: short stacking energy: -193.099 Base-Backbone interact. energy: -1.273 local terms energy: -226.653809 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: -149.400 (S_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: 324 Temperature: 1.300000 Total energy: -813.909862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.909862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.909862 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -180.883 Base-Backbone interact. energy: 1.870 local terms energy: -243.764606 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -750.158420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.158420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358420 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -160.200 Base-Backbone interact. energy: 0.650 local terms energy: -203.168162 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1116.912581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.912581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.712581 (E_RNA) where: Base-Base interactions energy: -657.558 where: short stacking energy: -259.040 Base-Backbone interact. energy: -4.199 local terms energy: -303.955708 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1059.149991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.149991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.349991 (E_RNA) where: Base-Base interactions energy: -623.421 where: short stacking energy: -259.893 Base-Backbone interact. energy: -0.774 local terms energy: -289.154552 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: -145.800 (S_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: 325 Temperature: 1.000000 Total energy: -1074.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.123884 (E_RNA) where: Base-Base interactions energy: -629.157 where: short stacking energy: -267.370 Base-Backbone interact. energy: -1.146 local terms energy: -294.821302 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -78.835 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -986.580856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.180856 (E_RNA) where: Base-Base interactions energy: -561.333 where: short stacking energy: -241.605 Base-Backbone interact. energy: 0.220 local terms energy: -276.068150 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -938.617346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.617346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.217346 (E_RNA) where: Base-Base interactions energy: -536.883 where: short stacking energy: -226.926 Base-Backbone interact. energy: -1.091 local terms energy: -251.243550 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -903.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.514492 (E_RNA) where: Base-Base interactions energy: -501.643 where: short stacking energy: -213.647 Base-Backbone interact. energy: -1.221 local terms energy: -249.650398 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -872.625848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.625848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.225848 (E_RNA) where: Base-Base interactions energy: -482.297 where: short stacking energy: -203.721 Base-Backbone interact. energy: -0.850 local terms energy: -240.079500 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -868.075071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.075071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.675071 (E_RNA) where: Base-Base interactions energy: -474.616 where: short stacking energy: -209.449 Base-Backbone interact. energy: 2.629 local terms energy: -246.688232 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: -149.400 (S_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: 325 Temperature: 1.300000 Total energy: -781.597600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.597600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.597600 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -182.366 Base-Backbone interact. energy: -0.432 local terms energy: -214.133735 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -769.268604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.268604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.868604 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.795 local terms energy: -203.508910 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1132.856209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.856209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.056209 (E_RNA) where: Base-Base interactions energy: -678.540 where: short stacking energy: -264.438 Base-Backbone interact. energy: -1.879 local terms energy: -306.637741 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -67.106 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -79.674 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1078.021059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.021059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.821059 (E_RNA) where: Base-Base interactions energy: -648.360 where: short stacking energy: -255.576 Base-Backbone interact. energy: -1.161 local terms energy: -277.299863 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: -151.200 (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: 326 Temperature: 1.000000 Total energy: -1067.163933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.163933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.963933 (E_RNA) where: Base-Base interactions energy: -617.698 where: short stacking energy: -267.135 Base-Backbone interact. energy: -1.822 local terms energy: -296.443662 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -978.040150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.040150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.840150 (E_RNA) where: Base-Base interactions energy: -567.615 where: short stacking energy: -252.772 Base-Backbone interact. energy: -0.575 local terms energy: -267.650202 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -73.146 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -931.756621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.756621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.556621 (E_RNA) where: Base-Base interactions energy: -532.944 where: short stacking energy: -223.716 Base-Backbone interact. energy: -1.689 local terms energy: -245.923153 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -925.684853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.684853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.284853 (E_RNA) where: Base-Base interactions energy: -515.119 where: short stacking energy: -222.307 Base-Backbone interact. energy: -1.152 local terms energy: -260.013923 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -845.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.756444 (E_RNA) where: Base-Base interactions energy: -486.942 where: short stacking energy: -214.267 Base-Backbone interact. energy: 2.186 local terms energy: -219.001052 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -881.743147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.743147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.143147 (E_RNA) where: Base-Base interactions energy: -503.032 where: short stacking energy: -200.380 Base-Backbone interact. energy: -0.117 local terms energy: -230.994588 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: -147.600 (S_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: 326 Temperature: 1.300000 Total energy: -806.443193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.443193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.043193 (E_RNA) where: Base-Base interactions energy: -444.291 where: short stacking energy: -178.212 Base-Backbone interact. energy: -1.258 local terms energy: -211.494272 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -149.400 (S_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: 326 Temperature: 1.350000 Total energy: -786.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.382767 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -172.997 Base-Backbone interact. energy: -1.298 local terms energy: -223.396176 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1128.856262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.856262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.656262 (E_RNA) where: Base-Base interactions energy: -663.622 where: short stacking energy: -268.789 Base-Backbone interact. energy: -0.320 local terms energy: -313.714508 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -83.684 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1077.837521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.837521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.437521 (E_RNA) where: Base-Base interactions energy: -636.735 where: short stacking energy: -267.829 Base-Backbone interact. energy: -0.448 local terms energy: -291.254796 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1056.449995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.449995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.049995 (E_RNA) where: Base-Base interactions energy: -623.953 where: short stacking energy: -260.083 Base-Backbone interact. energy: 0.322 local terms energy: -283.418797 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -987.532160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.532160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.332160 (E_RNA) where: Base-Base interactions energy: -547.786 where: short stacking energy: -240.215 Base-Backbone interact. energy: -1.046 local terms energy: -287.500517 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -932.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.168883 (E_RNA) where: Base-Base interactions energy: -524.413 where: short stacking energy: -230.470 Base-Backbone interact. energy: -0.353 local terms energy: -260.402837 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -916.608136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.608136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.408136 (E_RNA) where: Base-Base interactions energy: -516.275 where: short stacking energy: -210.305 Base-Backbone interact. energy: 0.722 local terms energy: -249.855181 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -880.881073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.881073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.681073 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.046 local terms energy: -250.148177 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -839.859159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.859159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.259159 (E_RNA) where: Base-Base interactions energy: -487.735 where: short stacking energy: -190.402 Base-Backbone interact. energy: 0.219 local terms energy: -204.742620 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: -147.600 (S_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: 327 Temperature: 1.300000 Total energy: -816.139120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.139120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.939120 (E_RNA) where: Base-Base interactions energy: -483.509 where: short stacking energy: -186.164 Base-Backbone interact. energy: 2.719 local terms energy: -184.149049 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: -151.200 (S_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: 327 Temperature: 1.350000 Total energy: -815.625676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.625676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.025676 (E_RNA) where: Base-Base interactions energy: -453.420 where: short stacking energy: -201.001 Base-Backbone interact. energy: 3.036 local terms energy: -217.641430 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1131.176334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.176334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.976334 (E_RNA) where: Base-Base interactions energy: -693.166 where: short stacking energy: -271.253 Base-Backbone interact. energy: -0.994 local terms energy: -285.816367 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1073.008854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.008854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.608854 (E_RNA) where: Base-Base interactions energy: -632.401 where: short stacking energy: -264.878 Base-Backbone interact. energy: 0.184 local terms energy: -291.391269 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1056.918967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.918967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.518967 (E_RNA) where: Base-Base interactions energy: -616.502 where: short stacking energy: -253.533 Base-Backbone interact. energy: -1.388 local terms energy: -289.629204 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -995.721043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.721043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.321043 (E_RNA) where: Base-Base interactions energy: -558.719 where: short stacking energy: -241.136 Base-Backbone interact. energy: -0.116 local terms energy: -287.486279 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -912.984362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.984362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.184362 (E_RNA) where: Base-Base interactions energy: -528.293 where: short stacking energy: -216.023 Base-Backbone interact. energy: 0.406 local terms energy: -239.297876 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -897.434893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.434893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.234893 (E_RNA) where: Base-Base interactions energy: -503.614 where: short stacking energy: -224.980 Base-Backbone interact. energy: 0.277 local terms energy: -242.897817 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -908.654248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.654248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.454248 (E_RNA) where: Base-Base interactions energy: -513.645 where: short stacking energy: -216.480 Base-Backbone interact. energy: -0.749 local terms energy: -243.059682 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -851.481699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.481699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.481699 (E_RNA) where: Base-Base interactions energy: -480.453 where: short stacking energy: -198.014 Base-Backbone interact. energy: -1.511 local terms energy: -225.517882 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: -144.000 (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: 328 Temperature: 1.300000 Total energy: -790.510183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.510183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.110183 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -193.503 Base-Backbone interact. energy: 0.489 local terms energy: -214.578932 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: -140.400 (S_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: 328 Temperature: 1.350000 Total energy: -812.966058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.566058 (E_RNA) where: Base-Base interactions energy: -457.121 where: short stacking energy: -175.906 Base-Backbone interact. energy: 0.243 local terms energy: -206.688242 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1128.697279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.697279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.097279 (E_RNA) where: Base-Base interactions energy: -682.829 where: short stacking energy: -270.347 Base-Backbone interact. energy: -1.114 local terms energy: -297.154712 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: -147.600 (S_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: 329 Temperature: 0.950000 Total energy: -1084.497771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.497771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.097771 (E_RNA) where: Base-Base interactions energy: -638.849 where: short stacking energy: -267.793 Base-Backbone interact. energy: -1.419 local terms energy: -294.830658 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1069.879536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.879536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.479536 (E_RNA) where: Base-Base interactions energy: -638.290 where: short stacking energy: -270.060 Base-Backbone interact. energy: -0.373 local terms energy: -281.816675 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -84.489 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1009.344516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.344516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.944516 (E_RNA) where: Base-Base interactions energy: -602.768 where: short stacking energy: -239.366 Base-Backbone interact. energy: 0.756 local terms energy: -257.932791 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -940.591408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.591408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.391408 (E_RNA) where: Base-Base interactions energy: -525.858 where: short stacking energy: -216.824 Base-Backbone interact. energy: -2.528 local terms energy: -261.005031 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -900.404526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.404526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.204526 (E_RNA) where: Base-Base interactions energy: -506.174 where: short stacking energy: -206.809 Base-Backbone interact. energy: -1.804 local terms energy: -241.226458 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -874.863386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.863386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.663386 (E_RNA) where: Base-Base interactions energy: -497.946 where: short stacking energy: -197.772 Base-Backbone interact. energy: -0.534 local terms energy: -234.182487 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -847.987423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.987423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.787423 (E_RNA) where: Base-Base interactions energy: -461.966 where: short stacking energy: -193.272 Base-Backbone interact. energy: -1.218 local terms energy: -233.602838 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -820.999967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.999967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.999967 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.678 local terms energy: -244.418218 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: -144.000 (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: 329 Temperature: 1.350000 Total energy: -784.744311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.744311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.944311 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -171.220 Base-Backbone interact. energy: 1.805 local terms energy: -226.190148 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1134.154375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.154375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.354375 (E_RNA) where: Base-Base interactions energy: -689.232 where: short stacking energy: -270.386 Base-Backbone interact. energy: -1.428 local terms energy: -297.694802 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -69.349 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: -145.800 (S_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: 330 Temperature: 0.950000 Total energy: -1067.854635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.854635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.254635 (E_RNA) where: Base-Base interactions energy: -641.427 where: short stacking energy: -265.359 Base-Backbone interact. energy: -2.605 local terms energy: -276.223385 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1084.033892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.033892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.633892 (E_RNA) where: Base-Base interactions energy: -639.607 where: short stacking energy: -267.706 Base-Backbone interact. energy: -0.254 local terms energy: -294.772687 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -987.741772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.741772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.541772 (E_RNA) where: Base-Base interactions energy: -581.893 where: short stacking energy: -226.262 Base-Backbone interact. energy: -0.470 local terms energy: -254.178878 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -952.456388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.456388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.456388 (E_RNA) where: Base-Base interactions energy: -544.043 where: short stacking energy: -226.839 Base-Backbone interact. energy: -1.316 local terms energy: -263.096669 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: -144.000 (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: 330 Temperature: 1.150000 Total energy: -886.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.770679 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -223.466 Base-Backbone interact. energy: -1.934 local terms energy: -218.667317 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -144.000 (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: 330 Temperature: 1.200000 Total energy: -871.497719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.497719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.897719 (E_RNA) where: Base-Base interactions energy: -490.163 where: short stacking energy: -201.681 Base-Backbone interact. energy: 0.909 local terms energy: -234.643577 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: -147.600 (S_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: 330 Temperature: 1.250000 Total energy: -827.469808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.469808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.069808 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -179.224 Base-Backbone interact. energy: -2.478 local terms energy: -230.733206 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: -149.400 (S_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: 330 Temperature: 1.300000 Total energy: -856.270423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.270423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.070423 (E_RNA) where: Base-Base interactions energy: -465.412 where: short stacking energy: -198.823 Base-Backbone interact. energy: -1.348 local terms energy: -238.310120 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: -151.200 (S_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: 330 Temperature: 1.350000 Total energy: -813.602526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.602526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.002526 (E_RNA) where: Base-Base interactions energy: -446.387 where: short stacking energy: -177.513 Base-Backbone interact. energy: -0.598 local terms energy: -219.017480 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1122.463297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.463297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.263297 (E_RNA) where: Base-Base interactions energy: -681.512 where: short stacking energy: -271.653 Base-Backbone interact. energy: -2.334 local terms energy: -287.417147 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1056.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.672380 (E_RNA) where: Base-Base interactions energy: -634.902 where: short stacking energy: -263.456 Base-Backbone interact. energy: -0.662 local terms energy: -271.108260 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -65.516 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1058.178746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.178746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.978746 (E_RNA) where: Base-Base interactions energy: -599.433 where: short stacking energy: -268.008 Base-Backbone interact. energy: -1.707 local terms energy: -305.839045 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -82.337 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -988.048795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.048795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.848795 (E_RNA) where: Base-Base interactions energy: -559.091 where: short stacking energy: -234.836 Base-Backbone interact. energy: 0.130 local terms energy: -277.888394 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -978.915810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.915810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.715810 (E_RNA) where: Base-Base interactions energy: -557.733 where: short stacking energy: -234.495 Base-Backbone interact. energy: -1.284 local terms energy: -268.699697 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -911.463851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.463851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.863851 (E_RNA) where: Base-Base interactions energy: -515.566 where: short stacking energy: -210.879 Base-Backbone interact. energy: -0.675 local terms energy: -247.623376 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: -147.600 (S_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: 331 Temperature: 1.200000 Total energy: -850.600945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.600945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.000945 (E_RNA) where: Base-Base interactions energy: -467.301 where: short stacking energy: -198.535 Base-Backbone interact. energy: -1.831 local terms energy: -233.869356 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: -147.600 (S_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: 331 Temperature: 1.250000 Total energy: -822.847794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.847794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.447794 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -179.203 Base-Backbone interact. energy: -0.398 local terms energy: -218.966859 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -149.400 (S_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: 331 Temperature: 1.300000 Total energy: -834.475054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.475054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.075054 (E_RNA) where: Base-Base interactions energy: -481.468 where: short stacking energy: -188.679 Base-Backbone interact. energy: -0.251 local terms energy: -203.355730 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -149.400 (S_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: 331 Temperature: 1.350000 Total energy: -799.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.888934 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.774 local terms energy: -227.729857 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1143.989186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.989186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.789186 (E_RNA) where: Base-Base interactions energy: -689.837 where: short stacking energy: -268.576 Base-Backbone interact. energy: -2.035 local terms energy: -300.917408 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1053.671520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.671520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.271520 (E_RNA) where: Base-Base interactions energy: -625.546 where: short stacking energy: -258.182 Base-Backbone interact. energy: -0.800 local terms energy: -277.925167 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1029.580494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.580494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.380494 (E_RNA) where: Base-Base interactions energy: -596.649 where: short stacking energy: -238.599 Base-Backbone interact. energy: -0.463 local terms energy: -281.269063 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1009.912049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.912049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.712049 (E_RNA) where: Base-Base interactions energy: -592.619 where: short stacking energy: -229.936 Base-Backbone interact. energy: -0.478 local terms energy: -265.614831 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -951.506580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.506580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.906580 (E_RNA) where: Base-Base interactions energy: -552.128 where: short stacking energy: -223.513 Base-Backbone interact. energy: 2.254 local terms energy: -254.031716 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -928.785093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.785093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.585093 (E_RNA) where: Base-Base interactions energy: -527.037 where: short stacking energy: -214.313 Base-Backbone interact. energy: -0.843 local terms energy: -249.705454 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -879.364024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.364024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.764024 (E_RNA) where: Base-Base interactions energy: -492.908 where: short stacking energy: -212.842 Base-Backbone interact. energy: -0.510 local terms energy: -238.345450 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: -147.600 (S_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: 332 Temperature: 1.250000 Total energy: -857.001504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.001504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.601504 (E_RNA) where: Base-Base interactions energy: -464.700 where: short stacking energy: -199.028 Base-Backbone interact. energy: -1.068 local terms energy: -241.832585 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: -149.400 (S_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: 332 Temperature: 1.300000 Total energy: -806.638739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.638739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.038739 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -177.836 Base-Backbone interact. energy: -0.390 local terms energy: -219.896977 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: -147.600 (S_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: 332 Temperature: 1.350000 Total energy: -810.140871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.140871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.940871 (E_RNA) where: Base-Base interactions energy: -456.159 where: short stacking energy: -170.834 Base-Backbone interact. energy: 0.387 local terms energy: -212.168538 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1138.582285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.582285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.182285 (E_RNA) where: Base-Base interactions energy: -688.580 where: short stacking energy: -274.100 Base-Backbone interact. energy: 2.573 local terms energy: -303.175019 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: -149.400 (S_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: 333 Temperature: 0.950000 Total energy: -1052.386086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.386086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.986086 (E_RNA) where: Base-Base interactions energy: -621.418 where: short stacking energy: -250.290 Base-Backbone interact. energy: -1.016 local terms energy: -280.552305 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1036.625000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.625000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.425000 (E_RNA) where: Base-Base interactions energy: -603.755 where: short stacking energy: -250.593 Base-Backbone interact. energy: 0.448 local terms energy: -282.117484 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1005.142382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.142382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.742382 (E_RNA) where: Base-Base interactions energy: -590.768 where: short stacking energy: -236.811 Base-Backbone interact. energy: -1.201 local terms energy: -263.772988 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -946.285860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.085860 (E_RNA) where: Base-Base interactions energy: -547.789 where: short stacking energy: -217.999 Base-Backbone interact. energy: 4.280 local terms energy: -251.577047 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -912.277383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.277383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.677383 (E_RNA) where: Base-Base interactions energy: -514.908 where: short stacking energy: -217.338 Base-Backbone interact. energy: -1.023 local terms energy: -248.746203 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -147.600 (S_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: -866.824597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.824597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.224597 (E_RNA) where: Base-Base interactions energy: -470.543 where: short stacking energy: -194.358 Base-Backbone interact. energy: -1.299 local terms energy: -247.383313 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: -147.600 (S_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: 333 Temperature: 1.250000 Total energy: -831.631020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.631020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.031020 (E_RNA) where: Base-Base interactions energy: -464.875 where: short stacking energy: -209.668 Base-Backbone interact. energy: 0.531 local terms energy: -219.686492 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: -147.600 (S_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: 333 Temperature: 1.300000 Total energy: -815.200219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.200219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.600219 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -177.337 Base-Backbone interact. energy: -2.723 local terms energy: -219.965478 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: -147.600 (S_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: 333 Temperature: 1.350000 Total energy: -819.331961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.331961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.531960 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -186.690 Base-Backbone interact. energy: -1.321 local terms energy: -226.434896 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1142.424615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.424615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.024615 (E_RNA) where: Base-Base interactions energy: -685.208 where: short stacking energy: -259.190 Base-Backbone interact. energy: 1.107 local terms energy: -308.923895 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: -149.400 (S_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: 334 Temperature: 0.950000 Total energy: -1025.556817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.556817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.356817 (E_RNA) where: Base-Base interactions energy: -581.865 where: short stacking energy: -246.616 Base-Backbone interact. energy: -1.034 local terms energy: -291.457765 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1041.533159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.533159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.133159 (E_RNA) where: Base-Base interactions energy: -629.902 where: short stacking energy: -251.618 Base-Backbone interact. energy: 0.301 local terms energy: -262.532848 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1004.470422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.470422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.070422 (E_RNA) where: Base-Base interactions energy: -576.726 where: short stacking energy: -235.836 Base-Backbone interact. energy: -1.417 local terms energy: -276.927524 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -929.561034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.361034 (E_RNA) where: Base-Base interactions energy: -539.547 where: short stacking energy: -229.121 Base-Backbone interact. energy: 2.469 local terms energy: -241.283176 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -901.992200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.192200 (E_RNA) where: Base-Base interactions energy: -510.514 where: short stacking energy: -213.704 Base-Backbone interact. energy: -0.931 local terms energy: -244.747795 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: -145.800 (S_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: 334 Temperature: 1.200000 Total energy: -871.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.240851 (E_RNA) where: Base-Base interactions energy: -471.205 where: short stacking energy: -195.326 Base-Backbone interact. energy: -1.545 local terms energy: -252.490682 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -843.729413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.729413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.329413 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -202.022 Base-Backbone interact. energy: -0.848 local terms energy: -234.157454 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: -149.400 (S_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: 334 Temperature: 1.300000 Total energy: -803.984448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.984448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.984448 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -185.576 Base-Backbone interact. energy: 2.317 local terms energy: -218.928804 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: -144.000 (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: 334 Temperature: 1.350000 Total energy: -780.281130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.281130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.881130 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -165.491 Base-Backbone interact. energy: 0.173 local terms energy: -207.518620 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1134.701091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.701091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.501091 (E_RNA) where: Base-Base interactions energy: -692.843 where: short stacking energy: -277.086 Base-Backbone interact. energy: 0.047 local terms energy: -290.705803 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -86.316 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1086.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.039225 (E_RNA) where: Base-Base interactions energy: -647.443 where: short stacking energy: -252.100 Base-Backbone interact. energy: -1.181 local terms energy: -290.415157 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1043.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.533437 (E_RNA) where: Base-Base interactions energy: -612.164 where: short stacking energy: -263.575 Base-Backbone interact. energy: 0.173 local terms energy: -280.542530 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -986.450780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.450780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.250780 (E_RNA) where: Base-Base interactions energy: -572.129 where: short stacking energy: -238.440 Base-Backbone interact. energy: -1.404 local terms energy: -261.718655 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -956.290890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.290890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.690890 (E_RNA) where: Base-Base interactions energy: -554.369 where: short stacking energy: -236.419 Base-Backbone interact. energy: -0.831 local terms energy: -253.490741 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -879.174465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.174465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.774465 (E_RNA) where: Base-Base interactions energy: -479.682 where: short stacking energy: -208.479 Base-Backbone interact. energy: -1.120 local terms energy: -248.972021 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -864.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.896457 (E_RNA) where: Base-Base interactions energy: -503.692 where: short stacking energy: -207.140 Base-Backbone interact. energy: -2.637 local terms energy: -208.568009 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -812.087890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.087890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.687890 (E_RNA) where: Base-Base interactions energy: -449.973 where: short stacking energy: -186.579 Base-Backbone interact. energy: -0.584 local terms energy: -212.131047 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: -149.400 (S_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: 335 Temperature: 1.300000 Total energy: -806.789762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.789762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.189762 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -167.308 Base-Backbone interact. energy: 1.303 local terms energy: -213.362670 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: -147.600 (S_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: 335 Temperature: 1.350000 Total energy: -795.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.019189 (E_RNA) where: Base-Base interactions energy: -447.313 where: short stacking energy: -182.233 Base-Backbone interact. energy: 1.688 local terms energy: -200.393376 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1085.248541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.248541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.048541 (E_RNA) where: Base-Base interactions energy: -639.948 where: short stacking energy: -254.149 Base-Backbone interact. energy: -1.267 local terms energy: -292.833899 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -75.679 Dist. restrs. and SS energy: -151.200 (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: 336 Temperature: 0.950000 Total energy: -1122.372282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.372282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.172282 (E_RNA) where: Base-Base interactions energy: -681.291 where: short stacking energy: -271.883 Base-Backbone interact. energy: 0.878 local terms energy: -290.759398 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: -151.200 (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: 336 Temperature: 1.000000 Total energy: -1050.058223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.058223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.858223 (E_RNA) where: Base-Base interactions energy: -611.498 where: short stacking energy: -263.192 Base-Backbone interact. energy: -2.095 local terms energy: -285.265403 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -975.460748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.460748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.060748 (E_RNA) where: Base-Base interactions energy: -559.050 where: short stacking energy: -225.990 Base-Backbone interact. energy: 0.469 local terms energy: -267.479583 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -951.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.181016 (E_RNA) where: Base-Base interactions energy: -538.233 where: short stacking energy: -236.607 Base-Backbone interact. energy: -0.096 local terms energy: -265.852363 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -903.547795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.547795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.947795 (E_RNA) where: Base-Base interactions energy: -515.888 where: short stacking energy: -227.815 Base-Backbone interact. energy: -0.514 local terms energy: -239.545874 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -147.600 (S_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: 336 Temperature: 1.200000 Total energy: -850.675085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.675085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.475085 (E_RNA) where: Base-Base interactions energy: -476.054 where: short stacking energy: -211.243 Base-Backbone interact. energy: 0.393 local terms energy: -223.813973 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -818.644658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.644658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.244658 (E_RNA) where: Base-Base interactions energy: -456.008 where: short stacking energy: -177.575 Base-Backbone interact. energy: -0.974 local terms energy: -212.263574 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: -149.400 (S_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: 336 Temperature: 1.300000 Total energy: -812.501365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.501365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.501365 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -179.021 Base-Backbone interact. energy: -1.476 local terms energy: -220.336168 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: -144.000 (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: 336 Temperature: 1.350000 Total energy: -808.537266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.537266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.337266 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -179.373 Base-Backbone interact. energy: 0.026 local terms energy: -220.043214 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1073.496552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.496552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.296552 (E_RNA) where: Base-Base interactions energy: -626.549 where: short stacking energy: -255.479 Base-Backbone interact. energy: -1.019 local terms energy: -294.728467 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -151.200 (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: 337 Temperature: 0.950000 Total energy: -1107.688347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.688347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.888347 (E_RNA) where: Base-Base interactions energy: -664.143 where: short stacking energy: -268.635 Base-Backbone interact. energy: -0.779 local terms energy: -296.966585 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1010.585881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.585881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.385881 (E_RNA) where: Base-Base interactions energy: -571.456 where: short stacking energy: -256.976 Base-Backbone interact. energy: -0.457 local terms energy: -287.473140 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -981.238097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.238097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.838097 (E_RNA) where: Base-Base interactions energy: -554.724 where: short stacking energy: -246.377 Base-Backbone interact. energy: -0.568 local terms energy: -276.546183 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -961.930839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.930839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.330839 (E_RNA) where: Base-Base interactions energy: -541.232 where: short stacking energy: -241.273 Base-Backbone interact. energy: -0.127 local terms energy: -272.971194 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -875.300356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.300356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.700356 (E_RNA) where: Base-Base interactions energy: -477.395 where: short stacking energy: -203.282 Base-Backbone interact. energy: 0.390 local terms energy: -250.695417 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: -147.600 (S_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: 337 Temperature: 1.200000 Total energy: -862.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.308049 (E_RNA) where: Base-Base interactions energy: -477.144 where: short stacking energy: -206.473 Base-Backbone interact. energy: 0.454 local terms energy: -236.617919 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -822.532507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.532507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.532507 (E_RNA) where: Base-Base interactions energy: -446.962 where: short stacking energy: -183.082 Base-Backbone interact. energy: -0.534 local terms energy: -231.036617 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: -144.000 (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: 337 Temperature: 1.300000 Total energy: -803.647596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.647596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.447596 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -191.094 Base-Backbone interact. energy: -0.176 local terms energy: -217.823371 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -151.200 (S_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: 337 Temperature: 1.350000 Total energy: -784.494212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.494212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.094212 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -206.859 Base-Backbone interact. energy: 1.076 local terms energy: -208.720408 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1117.354024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.354024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.554024 (E_RNA) where: Base-Base interactions energy: -658.440 where: short stacking energy: -276.227 Base-Backbone interact. energy: 0.834 local terms energy: -313.948520 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -86.092 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1055.122236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.122236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.922236 (E_RNA) where: Base-Base interactions energy: -614.529 where: short stacking energy: -255.506 Base-Backbone interact. energy: -1.111 local terms energy: -288.282560 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -996.082260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.082260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.482260 (E_RNA) where: Base-Base interactions energy: -570.227 where: short stacking energy: -245.804 Base-Backbone interact. energy: -1.556 local terms energy: -276.699180 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1032.431875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.031875 (E_RNA) where: Base-Base interactions energy: -594.067 where: short stacking energy: -257.808 Base-Backbone interact. energy: -1.759 local terms energy: -287.206415 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -71.042 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -926.054409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.054409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.254409 (E_RNA) where: Base-Base interactions energy: -510.084 where: short stacking energy: -213.988 Base-Backbone interact. energy: -1.106 local terms energy: -269.063867 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -861.811712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.811712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.211712 (E_RNA) where: Base-Base interactions energy: -476.834 where: short stacking energy: -194.802 Base-Backbone interact. energy: -1.464 local terms energy: -235.913482 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: -147.600 (S_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: 338 Temperature: 1.200000 Total energy: -862.864499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.864499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.464499 (E_RNA) where: Base-Base interactions energy: -473.528 where: short stacking energy: -212.597 Base-Backbone interact. energy: -0.841 local terms energy: -239.095572 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -831.769217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.769217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.169217 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -188.155 Base-Backbone interact. energy: 0.150 local terms energy: -254.813033 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: -147.600 (S_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: 338 Temperature: 1.300000 Total energy: -834.154981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.154981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.554981 (E_RNA) where: Base-Base interactions energy: -456.479 where: short stacking energy: -195.333 Base-Backbone interact. energy: 2.351 local terms energy: -232.427094 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: -147.600 (S_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: 338 Temperature: 1.350000 Total energy: -772.315424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.915424 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -179.640 Base-Backbone interact. energy: 2.004 local terms energy: -194.674155 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1125.717707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.717707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.517707 (E_RNA) where: Base-Base interactions energy: -669.850 where: short stacking energy: -270.653 Base-Backbone interact. energy: -2.336 local terms energy: -302.331704 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1077.550426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.550426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.150426 (E_RNA) where: Base-Base interactions energy: -638.029 where: short stacking energy: -259.824 Base-Backbone interact. energy: -1.634 local terms energy: -288.487012 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1011.636360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.636360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.236360 (E_RNA) where: Base-Base interactions energy: -588.991 where: short stacking energy: -254.571 Base-Backbone interact. energy: 0.022 local terms energy: -273.268326 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: -149.400 (S_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: -1014.078562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.078562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.878562 (E_RNA) where: Base-Base interactions energy: -595.516 where: short stacking energy: -239.096 Base-Backbone interact. energy: -1.288 local terms energy: -266.074750 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -932.622072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.622072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.422072 (E_RNA) where: Base-Base interactions energy: -500.952 where: short stacking energy: -215.729 Base-Backbone interact. energy: -0.816 local terms energy: -279.654424 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -884.474472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.474472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.074472 (E_RNA) where: Base-Base interactions energy: -486.534 where: short stacking energy: -198.513 Base-Backbone interact. energy: -0.148 local terms energy: -248.392793 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -853.603286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.603286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.003286 (E_RNA) where: Base-Base interactions energy: -467.363 where: short stacking energy: -197.380 Base-Backbone interact. energy: -0.561 local terms energy: -238.079005 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -840.896054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.896054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.296054 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -199.156 Base-Backbone interact. energy: 3.018 local terms energy: -236.576916 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: -147.600 (S_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: 339 Temperature: 1.300000 Total energy: -811.765465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.765465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165465 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -166.057 Base-Backbone interact. energy: -1.531 local terms energy: -232.417626 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: -147.600 (S_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: 339 Temperature: 1.350000 Total energy: -761.563592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.563592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.163592 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -170.918 Base-Backbone interact. energy: 0.138 local terms energy: -197.272515 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1136.796987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.796987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.596987 (E_RNA) where: Base-Base interactions energy: -664.392 where: short stacking energy: -263.015 Base-Backbone interact. energy: -2.063 local terms energy: -319.141821 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1056.636512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.636512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.436512 (E_RNA) where: Base-Base interactions energy: -609.821 where: short stacking energy: -255.519 Base-Backbone interact. energy: -0.933 local terms energy: -294.681719 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -993.284412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.284412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.684412 (E_RNA) where: Base-Base interactions energy: -569.252 where: short stacking energy: -246.092 Base-Backbone interact. energy: -1.117 local terms energy: -275.315052 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1005.772476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.772476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.772476 (E_RNA) where: Base-Base interactions energy: -585.259 where: short stacking energy: -239.749 Base-Backbone interact. energy: 0.854 local terms energy: -277.367978 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: -144.000 (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: 340 Temperature: 1.100000 Total energy: -932.040592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.040592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.840592 (E_RNA) where: Base-Base interactions energy: -539.705 where: short stacking energy: -221.036 Base-Backbone interact. energy: 2.590 local terms energy: -243.725420 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -849.145876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.145876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.145876 (E_RNA) where: Base-Base interactions energy: -473.889 where: short stacking energy: -198.158 Base-Backbone interact. energy: -0.047 local terms energy: -231.210265 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: -144.000 (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: 340 Temperature: 1.200000 Total energy: -841.547524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.547524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.147524 (E_RNA) where: Base-Base interactions energy: -476.311 where: short stacking energy: -189.871 Base-Backbone interact. energy: -0.536 local terms energy: -215.300620 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -790.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.321422 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -182.921 Base-Backbone interact. energy: -0.984 local terms energy: -221.709377 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -149.400 (S_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: 340 Temperature: 1.300000 Total energy: -839.972220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.972220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.572220 (E_RNA) where: Base-Base interactions energy: -470.591 where: short stacking energy: -191.912 Base-Backbone interact. energy: -0.121 local terms energy: -219.860748 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: -149.400 (S_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: -772.076801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.076801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.276801 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -171.904 Base-Backbone interact. energy: -1.196 local terms energy: -201.526450 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1132.333937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.333937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.133937 (E_RNA) where: Base-Base interactions energy: -686.969 where: short stacking energy: -269.116 Base-Backbone interact. energy: -1.559 local terms energy: -292.606073 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -74.692 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1062.911146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.911146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.511146 (E_RNA) where: Base-Base interactions energy: -625.095 where: short stacking energy: -258.230 Base-Backbone interact. energy: 1.131 local terms energy: -289.547595 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1009.510003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.510003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.110003 (E_RNA) where: Base-Base interactions energy: -588.562 where: short stacking energy: -257.821 Base-Backbone interact. energy: 1.816 local terms energy: -273.364039 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -75.907 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -939.568544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.568544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.368544 (E_RNA) where: Base-Base interactions energy: -528.791 where: short stacking energy: -217.194 Base-Backbone interact. energy: -0.288 local terms energy: -259.289172 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -962.579872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.579872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.979872 (E_RNA) where: Base-Base interactions energy: -549.899 where: short stacking energy: -210.601 Base-Backbone interact. energy: -1.492 local terms energy: -263.588643 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -886.882987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.882987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.882987 (E_RNA) where: Base-Base interactions energy: -504.723 where: short stacking energy: -219.038 Base-Backbone interact. energy: -0.638 local terms energy: -237.521888 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -842.556215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.556215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.356215 (E_RNA) where: Base-Base interactions energy: -456.841 where: short stacking energy: -187.923 Base-Backbone interact. energy: -1.069 local terms energy: -233.446234 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -833.059749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.059749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.459749 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -199.536 Base-Backbone interact. energy: 0.818 local terms energy: -218.110120 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -147.600 (S_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: 341 Temperature: 1.300000 Total energy: -798.252975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.252975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.652975 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.859 local terms energy: -229.332122 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -147.600 (S_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: -759.564155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.564155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964155 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -179.073 Base-Backbone interact. energy: 4.084 local terms energy: -189.383136 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1120.204177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.204177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.804177 (E_RNA) where: Base-Base interactions energy: -674.729 where: short stacking energy: -242.003 Base-Backbone interact. energy: 1.389 local terms energy: -297.464338 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1059.528609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.528609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.328609 (E_RNA) where: Base-Base interactions energy: -619.747 where: short stacking energy: -254.680 Base-Backbone interact. energy: -0.669 local terms energy: -287.913279 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -78.681 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1000.340927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.340927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.140927 (E_RNA) where: Base-Base interactions energy: -556.924 where: short stacking energy: -226.122 Base-Backbone interact. energy: -0.737 local terms energy: -291.479887 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1009.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.428210 (E_RNA) where: Base-Base interactions energy: -596.677 where: short stacking energy: -255.873 Base-Backbone interact. energy: -0.599 local terms energy: -263.152072 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -993.232285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.232285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.032285 (E_RNA) where: Base-Base interactions energy: -592.377 where: short stacking energy: -250.686 Base-Backbone interact. energy: -1.289 local terms energy: -248.366386 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -848.398056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.398056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.998056 (E_RNA) where: Base-Base interactions energy: -475.717 where: short stacking energy: -191.859 Base-Backbone interact. energy: -1.484 local terms energy: -221.797180 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -846.758851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.758851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.158851 (E_RNA) where: Base-Base interactions energy: -458.177 where: short stacking energy: -184.147 Base-Backbone interact. energy: -1.545 local terms energy: -239.436319 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: -147.600 (S_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: 342 Temperature: 1.250000 Total energy: -817.342746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.342746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.142746 (E_RNA) where: Base-Base interactions energy: -469.748 where: short stacking energy: -190.804 Base-Backbone interact. energy: -1.383 local terms energy: -195.011565 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -802.256959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.256959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.256959 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -186.779 Base-Backbone interact. energy: 1.909 local terms energy: -225.347540 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -144.000 (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: 342 Temperature: 1.350000 Total energy: -785.875668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.875668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275668 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -174.615 Base-Backbone interact. energy: 0.212 local terms energy: -210.237478 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1120.273346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.273346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.673346 (E_RNA) where: Base-Base interactions energy: -688.470 where: short stacking energy: -265.253 Base-Backbone interact. energy: 0.728 local terms energy: -284.931209 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1082.844194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.844194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.244194 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -282.868 Base-Backbone interact. energy: -0.218 local terms energy: -299.600492 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -81.857 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -994.593968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.593968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.993968 (E_RNA) where: Base-Base interactions energy: -570.148 where: short stacking energy: -242.267 Base-Backbone interact. energy: -0.766 local terms energy: -276.080165 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1009.350846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.350846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.950846 (E_RNA) where: Base-Base interactions energy: -593.481 where: short stacking energy: -245.411 Base-Backbone interact. energy: 0.372 local terms energy: -266.842210 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -973.636113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.636113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.236113 (E_RNA) where: Base-Base interactions energy: -563.973 where: short stacking energy: -246.801 Base-Backbone interact. energy: -0.811 local terms energy: -259.451931 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -874.447667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.447667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.047667 (E_RNA) where: Base-Base interactions energy: -470.550 where: short stacking energy: -187.760 Base-Backbone interact. energy: -0.314 local terms energy: -254.183249 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -865.521011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.521011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.121011 (E_RNA) where: Base-Base interactions energy: -488.526 where: short stacking energy: -208.249 Base-Backbone interact. energy: -0.125 local terms energy: -227.470572 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -844.696818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.696818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.096818 (E_RNA) where: Base-Base interactions energy: -486.499 where: short stacking energy: -206.867 Base-Backbone interact. energy: -0.473 local terms energy: -210.125714 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: -147.600 (S_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: 343 Temperature: 1.300000 Total energy: -786.246540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.246540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.846540 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -166.416 Base-Backbone interact. energy: -1.104 local terms energy: -199.537732 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: -149.400 (S_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: 343 Temperature: 1.350000 Total energy: -800.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.774236 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -181.364 Base-Backbone interact. energy: -1.199 local terms energy: -208.392397 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1112.559148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.359148 (E_RNA) where: Base-Base interactions energy: -684.089 where: short stacking energy: -251.418 Base-Backbone interact. energy: 0.343 local terms energy: -277.612910 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1067.733927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.733927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.533927 (E_RNA) where: Base-Base interactions energy: -632.098 where: short stacking energy: -258.687 Base-Backbone interact. energy: 1.210 local terms energy: -285.646600 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1002.532000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.532000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.932000 (E_RNA) where: Base-Base interactions energy: -562.858 where: short stacking energy: -242.649 Base-Backbone interact. energy: -0.916 local terms energy: -291.157156 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1036.258635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.258635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.858635 (E_RNA) where: Base-Base interactions energy: -619.442 where: short stacking energy: -262.099 Base-Backbone interact. energy: -0.665 local terms energy: -266.751795 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -924.343301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.343301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.943301 (E_RNA) where: Base-Base interactions energy: -511.866 where: short stacking energy: -232.699 Base-Backbone interact. energy: -1.575 local terms energy: -261.501760 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -939.989716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.989716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.589716 (E_RNA) where: Base-Base interactions energy: -523.384 where: short stacking energy: -222.377 Base-Backbone interact. energy: -0.619 local terms energy: -266.587417 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -860.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.869817 (E_RNA) where: Base-Base interactions energy: -476.929 where: short stacking energy: -200.717 Base-Backbone interact. energy: -0.980 local terms energy: -238.960944 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: -144.000 (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: 344 Temperature: 1.250000 Total energy: -829.740900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.740900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.940900 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -188.056 Base-Backbone interact. energy: 0.456 local terms energy: -242.134945 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: -145.800 (S_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: 344 Temperature: 1.300000 Total energy: -797.672154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.672154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.072154 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -182.286 Base-Backbone interact. energy: 1.271 local terms energy: -206.719364 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: -147.600 (S_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: 344 Temperature: 1.350000 Total energy: -796.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.501309 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -186.464 Base-Backbone interact. energy: 0.205 local terms energy: -214.294347 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1131.346525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.346525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.146525 (E_RNA) where: Base-Base interactions energy: -678.365 where: short stacking energy: -262.185 Base-Backbone interact. energy: -0.447 local terms energy: -301.335106 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -73.655 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1049.006573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.006573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.606573 (E_RNA) where: Base-Base interactions energy: -618.055 where: short stacking energy: -262.331 Base-Backbone interact. energy: -1.173 local terms energy: -280.378894 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1004.902543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.902543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.302543 (E_RNA) where: Base-Base interactions energy: -577.993 where: short stacking energy: -247.884 Base-Backbone interact. energy: -0.170 local terms energy: -279.140211 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1018.159194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.159194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.959194 (E_RNA) where: Base-Base interactions energy: -591.782 where: short stacking energy: -236.577 Base-Backbone interact. energy: -1.318 local terms energy: -273.859689 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -918.147333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.147333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.947333 (E_RNA) where: Base-Base interactions energy: -512.423 where: short stacking energy: -212.482 Base-Backbone interact. energy: 0.468 local terms energy: -254.991886 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -922.016406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.016406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.616406 (E_RNA) where: Base-Base interactions energy: -512.114 where: short stacking energy: -208.571 Base-Backbone interact. energy: -2.856 local terms energy: -257.646305 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -856.782961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.782961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.982961 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -209.193 Base-Backbone interact. energy: -0.879 local terms energy: -230.319118 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -795.866829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.866829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.266829 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -174.813 Base-Backbone interact. energy: -2.395 local terms energy: -224.008850 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: -147.600 (S_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: 345 Temperature: 1.300000 Total energy: -809.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.781606 (E_RNA) where: Base-Base interactions energy: -452.149 where: short stacking energy: -196.438 Base-Backbone interact. energy: -1.782 local terms energy: -204.850607 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: -151.200 (S_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: 345 Temperature: 1.350000 Total energy: -782.315985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.315985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.315985 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.523 local terms energy: -213.482824 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: -144.000 (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: 346 Temperature: 0.900000 Total energy: -1126.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.525339 (E_RNA) where: Base-Base interactions energy: -689.663 where: short stacking energy: -268.975 Base-Backbone interact. energy: -2.226 local terms energy: -286.636851 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1066.367475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.367475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.167475 (E_RNA) where: Base-Base interactions energy: -637.742 where: short stacking energy: -249.445 Base-Backbone interact. energy: 1.360 local terms energy: -278.785266 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1027.014212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.614212 (E_RNA) where: Base-Base interactions energy: -595.969 where: short stacking energy: -242.441 Base-Backbone interact. energy: -0.609 local terms energy: -281.036168 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -149.400 (S_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: 346 Temperature: 1.050000 Total energy: -1019.497918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.497918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.297918 (E_RNA) where: Base-Base interactions energy: -604.696 where: short stacking energy: -241.397 Base-Backbone interact. energy: -0.917 local terms energy: -262.685112 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -73.492 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -939.446881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.246881 (E_RNA) where: Base-Base interactions energy: -525.694 where: short stacking energy: -211.797 Base-Backbone interact. energy: 2.918 local terms energy: -274.470958 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -897.819035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.819035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.419035 (E_RNA) where: Base-Base interactions energy: -511.137 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.412 local terms energy: -236.870692 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -860.088663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.088663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.288663 (E_RNA) where: Base-Base interactions energy: -464.813 where: short stacking energy: -179.744 Base-Backbone interact. energy: 1.127 local terms energy: -250.602914 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -803.515931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.515931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.915931 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -184.825 Base-Backbone interact. energy: 0.047 local terms energy: -219.068908 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -147.600 (S_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: -793.534086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.534086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.334086 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -180.158 Base-Backbone interact. energy: -1.325 local terms energy: -217.014958 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -151.200 (S_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: -814.759764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.759764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.159764 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -181.394 Base-Backbone interact. energy: -0.755 local terms energy: -243.552237 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1119.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.969653 (E_RNA) where: Base-Base interactions energy: -670.981 where: short stacking energy: -261.423 Base-Backbone interact. energy: 1.072 local terms energy: -298.061277 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1079.854949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.854949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.454949 (E_RNA) where: Base-Base interactions energy: -637.122 where: short stacking energy: -265.870 Base-Backbone interact. energy: -0.522 local terms energy: -292.810113 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1026.097326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.097326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.697326 (E_RNA) where: Base-Base interactions energy: -600.911 where: short stacking energy: -261.452 Base-Backbone interact. energy: -0.615 local terms energy: -275.171079 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: -149.400 (S_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: 347 Temperature: 1.050000 Total energy: -1029.932165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.932165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.332165 (E_RNA) where: Base-Base interactions energy: -616.846 where: short stacking energy: -259.029 Base-Backbone interact. energy: 0.091 local terms energy: -265.576617 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -84.033 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -958.790906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.790906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.590906 (E_RNA) where: Base-Base interactions energy: -546.035 where: short stacking energy: -217.741 Base-Backbone interact. energy: -0.555 local terms energy: -261.000119 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -875.300124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.300124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.500124 (E_RNA) where: Base-Base interactions energy: -472.994 where: short stacking energy: -200.057 Base-Backbone interact. energy: -1.191 local terms energy: -255.314849 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -837.480511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.480511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.080511 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -190.234 Base-Backbone interact. energy: -0.114 local terms energy: -238.524580 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -825.472972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.472972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.072972 (E_RNA) where: Base-Base interactions energy: -466.817 where: short stacking energy: -185.085 Base-Backbone interact. energy: -0.174 local terms energy: -209.082693 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: -149.400 (S_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: 347 Temperature: 1.300000 Total energy: -793.574761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.574761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974761 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -182.714 Base-Backbone interact. energy: -0.776 local terms energy: -222.460843 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: -147.600 (S_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: -778.977523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.977523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.377523 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.520 local terms energy: -209.952301 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1117.631601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.631601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.231601 (E_RNA) where: Base-Base interactions energy: -675.669 where: short stacking energy: -255.950 Base-Backbone interact. energy: -2.963 local terms energy: -289.599442 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1083.291712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.291712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.491712 (E_RNA) where: Base-Base interactions energy: -628.890 where: short stacking energy: -256.314 Base-Backbone interact. energy: 0.031 local terms energy: -308.633263 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -79.551 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1022.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.878612 (E_RNA) where: Base-Base interactions energy: -610.391 where: short stacking energy: -247.025 Base-Backbone interact. energy: -0.417 local terms energy: -264.070542 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1010.815896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.815896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.415896 (E_RNA) where: Base-Base interactions energy: -593.420 where: short stacking energy: -248.844 Base-Backbone interact. energy: -0.759 local terms energy: -267.237099 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -917.007534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.007534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.607534 (E_RNA) where: Base-Base interactions energy: -503.725 where: short stacking energy: -201.039 Base-Backbone interact. energy: -0.792 local terms energy: -263.090209 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -863.666507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.666507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.466507 (E_RNA) where: Base-Base interactions energy: -464.181 where: short stacking energy: -192.818 Base-Backbone interact. energy: -0.591 local terms energy: -247.695097 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -838.032840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.032840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.632840 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -188.097 Base-Backbone interact. energy: -0.587 local terms energy: -245.407724 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -831.193859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.193859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.793859 (E_RNA) where: Base-Base interactions energy: -465.961 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.876 local terms energy: -214.956673 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: -149.400 (S_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: -792.819242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.819242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.219242 (E_RNA) where: Base-Base interactions energy: -460.738 where: short stacking energy: -184.992 Base-Backbone interact. energy: 0.141 local terms energy: -184.622281 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -147.600 (S_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: 348 Temperature: 1.350000 Total energy: -796.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.210783 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -190.903 Base-Backbone interact. energy: -1.036 local terms energy: -206.667773 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1132.123919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.923919 (E_RNA) where: Base-Base interactions energy: -690.656 where: short stacking energy: -254.970 Base-Backbone interact. energy: 0.769 local terms energy: -291.037361 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1087.827509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.827509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.427509 (E_RNA) where: Base-Base interactions energy: -654.806 where: short stacking energy: -258.701 Base-Backbone interact. energy: 0.671 local terms energy: -284.292852 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1008.431605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.431605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.231605 (E_RNA) where: Base-Base interactions energy: -581.794 where: short stacking energy: -245.853 Base-Backbone interact. energy: -1.611 local terms energy: -273.826680 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -993.335797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.335797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.935797 (E_RNA) where: Base-Base interactions energy: -581.140 where: short stacking energy: -246.986 Base-Backbone interact. energy: -0.937 local terms energy: -261.859272 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -903.992655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.992655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.592655 (E_RNA) where: Base-Base interactions energy: -494.067 where: short stacking energy: -219.639 Base-Backbone interact. energy: 1.025 local terms energy: -261.550655 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -887.086964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.086964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.486964 (E_RNA) where: Base-Base interactions energy: -505.888 where: short stacking energy: -214.163 Base-Backbone interact. energy: -0.847 local terms energy: -232.751864 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -835.732188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.732188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.932188 (E_RNA) where: Base-Base interactions energy: -455.690 where: short stacking energy: -198.355 Base-Backbone interact. energy: -1.263 local terms energy: -232.979247 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -807.553108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.353108 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -180.516 Base-Backbone interact. energy: -0.779 local terms energy: -210.378332 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -784.625149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.625149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.225149 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -175.328 Base-Backbone interact. energy: -1.123 local terms energy: -202.722389 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: -149.400 (S_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: 349 Temperature: 1.350000 Total energy: -776.388436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.388436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.988436 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -173.729 Base-Backbone interact. energy: -1.185 local terms energy: -207.372608 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1141.191356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.191356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.791356 (E_RNA) where: Base-Base interactions energy: -685.649 where: short stacking energy: -258.196 Base-Backbone interact. energy: -0.652 local terms energy: -305.489900 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -78.360 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1082.682033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.682033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.282033 (E_RNA) where: Base-Base interactions energy: -634.799 where: short stacking energy: -265.085 Base-Backbone interact. energy: -1.154 local terms energy: -297.328475 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1049.448412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.448412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.248412 (E_RNA) where: Base-Base interactions energy: -613.570 where: short stacking energy: -268.898 Base-Backbone interact. energy: -0.202 local terms energy: -284.476152 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -980.096811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.096811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.496811 (E_RNA) where: Base-Base interactions energy: -557.642 where: short stacking energy: -240.755 Base-Backbone interact. energy: 3.744 local terms energy: -278.598877 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: -147.600 (S_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: 350 Temperature: 1.100000 Total energy: -960.173186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.173186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.573186 (E_RNA) where: Base-Base interactions energy: -553.127 where: short stacking energy: -237.796 Base-Backbone interact. energy: 3.926 local terms energy: -263.371969 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -883.462071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.462071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.662071 (E_RNA) where: Base-Base interactions energy: -486.921 where: short stacking energy: -211.780 Base-Backbone interact. energy: -2.632 local terms energy: -248.109653 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -862.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.377361 (E_RNA) where: Base-Base interactions energy: -477.720 where: short stacking energy: -206.549 Base-Backbone interact. energy: -0.472 local terms energy: -238.185550 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -799.779291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.779291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.379291 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -167.176 Base-Backbone interact. energy: -1.171 local terms energy: -212.008901 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: -149.400 (S_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: 350 Temperature: 1.300000 Total energy: -817.178355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.178355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978355 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -185.736 Base-Backbone interact. energy: -1.165 local terms energy: -234.796648 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: -142.200 (S_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: -791.687651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.687651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.687651 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -172.181 Base-Backbone interact. energy: -3.018 local terms energy: -204.016641 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: -144.000 (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: 351 Temperature: 0.900000 Total energy: -1135.304923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.304923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.904923 (E_RNA) where: Base-Base interactions energy: -700.036 where: short stacking energy: -280.677 Base-Backbone interact. energy: -2.188 local terms energy: -283.680962 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1056.967915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.967915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.767915 (E_RNA) where: Base-Base interactions energy: -614.193 where: short stacking energy: -258.696 Base-Backbone interact. energy: -0.747 local terms energy: -290.828272 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: -151.200 (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: 351 Temperature: 1.000000 Total energy: -1052.137642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.137642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.537642 (E_RNA) where: Base-Base interactions energy: -632.137 where: short stacking energy: -272.197 Base-Backbone interact. energy: -1.092 local terms energy: -271.309260 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -968.439448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.439448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.039448 (E_RNA) where: Base-Base interactions energy: -548.712 where: short stacking energy: -218.805 Base-Backbone interact. energy: -0.259 local terms energy: -270.068281 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -967.874716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.874716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.074716 (E_RNA) where: Base-Base interactions energy: -561.848 where: short stacking energy: -233.088 Base-Backbone interact. energy: -0.960 local terms energy: -259.266969 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -842.298810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.298810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.498810 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -189.794 Base-Backbone interact. energy: -1.125 local terms energy: -251.595399 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -861.540451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.540451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.740451 (E_RNA) where: Base-Base interactions energy: -475.578 where: short stacking energy: -194.244 Base-Backbone interact. energy: -0.272 local terms energy: -239.890287 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -802.999053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.399053 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -177.080 Base-Backbone interact. energy: -1.174 local terms energy: -224.601787 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: -147.600 (S_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: -818.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.557303 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -189.420 Base-Backbone interact. energy: -0.347 local terms energy: -218.434495 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -147.600 (S_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: -792.708768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.708768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.108768 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -180.027 Base-Backbone interact. energy: -1.150 local terms energy: -192.322234 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1082.876918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.876918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.476918 (E_RNA) where: Base-Base interactions energy: -653.246 where: short stacking energy: -258.732 Base-Backbone interact. energy: 2.492 local terms energy: -282.723103 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -66.738 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1119.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.758633 (E_RNA) where: Base-Base interactions energy: -691.618 where: short stacking energy: -252.567 Base-Backbone interact. energy: 0.650 local terms energy: -278.790037 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1070.361826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.961826 (E_RNA) where: Base-Base interactions energy: -616.403 where: short stacking energy: -266.983 Base-Backbone interact. energy: -1.356 local terms energy: -303.202610 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -83.914 Dist. restrs. and SS energy: -149.400 (S_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: -983.270835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.270835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.070835 (E_RNA) where: Base-Base interactions energy: -559.536 where: short stacking energy: -240.938 Base-Backbone interact. energy: 3.568 local terms energy: -276.102977 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -952.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.993897 (E_RNA) where: Base-Base interactions energy: -543.139 where: short stacking energy: -224.609 Base-Backbone interact. energy: 0.279 local terms energy: -258.133620 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -874.273775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.273775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.673775 (E_RNA) where: Base-Base interactions energy: -485.766 where: short stacking energy: -215.405 Base-Backbone interact. energy: -1.560 local terms energy: -239.348031 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -873.845348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.845348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.445348 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -201.330 Base-Backbone interact. energy: 0.690 local terms energy: -225.016185 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -814.980783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.980783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.380783 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.300 local terms energy: -220.879715 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: -147.600 (S_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: 352 Temperature: 1.300000 Total energy: -793.906752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.906752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.706752 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.440 local terms energy: -222.096721 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: -151.200 (S_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: 352 Temperature: 1.350000 Total energy: -779.103265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.103265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.703265 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -183.748 Base-Backbone interact. energy: 0.179 local terms energy: -205.655758 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1097.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.516843 (E_RNA) where: Base-Base interactions energy: -650.660 where: short stacking energy: -281.058 Base-Backbone interact. energy: -1.750 local terms energy: -296.106574 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -83.501 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1105.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.565357 (E_RNA) where: Base-Base interactions energy: -666.720 where: short stacking energy: -259.331 Base-Backbone interact. energy: 1.271 local terms energy: -291.115814 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -66.258 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1044.832445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.832445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.632445 (E_RNA) where: Base-Base interactions energy: -629.453 where: short stacking energy: -250.213 Base-Backbone interact. energy: 0.483 local terms energy: -264.662669 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: -151.200 (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: 353 Temperature: 1.050000 Total energy: -960.460878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.460878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.860878 (E_RNA) where: Base-Base interactions energy: -543.609 where: short stacking energy: -228.567 Base-Backbone interact. energy: -0.440 local terms energy: -268.811681 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -943.039709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.039709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.439709 (E_RNA) where: Base-Base interactions energy: -555.635 where: short stacking energy: -231.296 Base-Backbone interact. energy: -1.496 local terms energy: -238.308238 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -911.394665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.394665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.994665 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -215.615 Base-Backbone interact. energy: 0.718 local terms energy: -243.198587 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -867.032453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.032453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.032453 (E_RNA) where: Base-Base interactions energy: -477.625 where: short stacking energy: -222.790 Base-Backbone interact. energy: -0.764 local terms energy: -244.644134 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: -144.000 (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: 353 Temperature: 1.250000 Total energy: -829.085775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.085775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.885775 (E_RNA) where: Base-Base interactions energy: -459.910 where: short stacking energy: -192.585 Base-Backbone interact. energy: 2.504 local terms energy: -229.479976 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: -142.200 (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: 353 Temperature: 1.300000 Total energy: -790.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.472278 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -171.388 Base-Backbone interact. energy: 0.165 local terms energy: -210.308505 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: -147.600 (S_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: 353 Temperature: 1.350000 Total energy: -799.917514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.917514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.517514 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -189.050 Base-Backbone interact. energy: -1.101 local terms energy: -210.591228 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1132.277448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.277448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.077448 (E_RNA) where: Base-Base interactions energy: -678.474 where: short stacking energy: -259.747 Base-Backbone interact. energy: -1.519 local terms energy: -301.084294 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -69.812 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1083.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.131116 (E_RNA) where: Base-Base interactions energy: -632.497 where: short stacking energy: -281.638 Base-Backbone interact. energy: -2.671 local terms energy: -296.963085 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -81.179 Dist. restrs. and SS energy: -151.200 (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: 354 Temperature: 1.000000 Total energy: -1059.133575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.133575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.733575 (E_RNA) where: Base-Base interactions energy: -627.252 where: short stacking energy: -266.155 Base-Backbone interact. energy: -0.146 local terms energy: -282.335595 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -81.595 Dist. restrs. and SS energy: -149.400 (S_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: -990.392709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.392709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.192709 (E_RNA) where: Base-Base interactions energy: -562.890 where: short stacking energy: -245.676 Base-Backbone interact. energy: -0.176 local terms energy: -276.126460 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -925.981803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.981803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.381803 (E_RNA) where: Base-Base interactions energy: -506.950 where: short stacking energy: -215.119 Base-Backbone interact. energy: -2.021 local terms energy: -269.411280 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -903.634540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.634540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.234540 (E_RNA) where: Base-Base interactions energy: -518.728 where: short stacking energy: -209.042 Base-Backbone interact. energy: -0.181 local terms energy: -235.325028 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -865.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.985738 (E_RNA) where: Base-Base interactions energy: -474.264 where: short stacking energy: -208.374 Base-Backbone interact. energy: -2.312 local terms energy: -243.409384 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -831.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.219767 (E_RNA) where: Base-Base interactions energy: -475.096 where: short stacking energy: -194.094 Base-Backbone interact. energy: 2.236 local terms energy: -209.359208 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: -149.400 (S_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: 354 Temperature: 1.300000 Total energy: -802.063531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.063531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.263531 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -186.130 Base-Backbone interact. energy: -0.797 local terms energy: -212.247648 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: -145.800 (S_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: 354 Temperature: 1.350000 Total energy: -781.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.659431 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -173.865 Base-Backbone interact. energy: 4.014 local terms energy: -217.921786 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1134.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.676036 (E_RNA) where: Base-Base interactions energy: -701.067 where: short stacking energy: -265.770 Base-Backbone interact. energy: 0.475 local terms energy: -283.084449 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1068.745143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.745143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.345143 (E_RNA) where: Base-Base interactions energy: -623.857 where: short stacking energy: -262.845 Base-Backbone interact. energy: -0.462 local terms energy: -295.025904 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -75.492 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1047.248077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.248077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.848077 (E_RNA) where: Base-Base interactions energy: -611.831 where: short stacking energy: -265.464 Base-Backbone interact. energy: -2.018 local terms energy: -283.998443 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: -149.400 (S_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: -974.068439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.268439 (E_RNA) where: Base-Base interactions energy: -550.141 where: short stacking energy: -234.727 Base-Backbone interact. energy: -1.427 local terms energy: -276.700429 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -924.328435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.328435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.928435 (E_RNA) where: Base-Base interactions energy: -539.467 where: short stacking energy: -239.826 Base-Backbone interact. energy: -2.440 local terms energy: -233.021816 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -929.015671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.015671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.215671 (E_RNA) where: Base-Base interactions energy: -527.107 where: short stacking energy: -223.420 Base-Backbone interact. energy: -1.004 local terms energy: -255.104923 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: -145.800 (S_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: 355 Temperature: 1.200000 Total energy: -851.646217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.646217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.046217 (E_RNA) where: Base-Base interactions energy: -459.370 where: short stacking energy: -187.694 Base-Backbone interact. energy: -0.526 local terms energy: -244.150257 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -800.201859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.201859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.801859 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -185.027 Base-Backbone interact. energy: 1.899 local terms energy: -204.691893 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: -149.400 (S_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: 355 Temperature: 1.300000 Total energy: -808.820229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.820229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.420229 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -176.813 Base-Backbone interact. energy: -1.161 local terms energy: -215.901596 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: -149.400 (S_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: 355 Temperature: 1.350000 Total energy: -801.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.602937 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -178.080 Base-Backbone interact. energy: 5.373 local terms energy: -224.402897 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1128.878024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.878024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.678024 (E_RNA) where: Base-Base interactions energy: -679.156 where: short stacking energy: -267.253 Base-Backbone interact. energy: -0.655 local terms energy: -297.867579 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1061.401255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.401255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.201255 (E_RNA) where: Base-Base interactions energy: -604.917 where: short stacking energy: -246.670 Base-Backbone interact. energy: -0.886 local terms energy: -304.398684 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: -151.200 (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: 356 Temperature: 1.000000 Total energy: -1046.279243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.279243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.879243 (E_RNA) where: Base-Base interactions energy: -609.647 where: short stacking energy: -232.923 Base-Backbone interact. energy: -1.328 local terms energy: -285.904395 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: -149.400 (S_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: -968.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.826255 (E_RNA) where: Base-Base interactions energy: -554.239 where: short stacking energy: -230.085 Base-Backbone interact. energy: -0.945 local terms energy: -261.641760 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -957.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.828450 (E_RNA) where: Base-Base interactions energy: -547.593 where: short stacking energy: -225.431 Base-Backbone interact. energy: -0.878 local terms energy: -261.357742 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -919.751038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.751038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.751038 (E_RNA) where: Base-Base interactions energy: -526.354 where: short stacking energy: -222.256 Base-Backbone interact. energy: 0.005 local terms energy: -249.401691 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: -144.000 (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: 356 Temperature: 1.200000 Total energy: -830.580153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.380153 (E_RNA) where: Base-Base interactions energy: -453.302 where: short stacking energy: -190.532 Base-Backbone interact. energy: -2.077 local terms energy: -233.001616 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -848.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.146073 (E_RNA) where: Base-Base interactions energy: -478.857 where: short stacking energy: -194.491 Base-Backbone interact. energy: -0.942 local terms energy: -224.346579 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: -144.000 (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: 356 Temperature: 1.300000 Total energy: -795.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.396820 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.846 local terms energy: -234.736900 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: -147.600 (S_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: 356 Temperature: 1.350000 Total energy: -790.592969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.592969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.392969 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -169.415 Base-Backbone interact. energy: 3.505 local terms energy: -203.841496 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1127.156741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.156741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.956741 (E_RNA) where: Base-Base interactions energy: -680.890 where: short stacking energy: -275.144 Base-Backbone interact. energy: -1.196 local terms energy: -293.871091 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1073.707523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.707523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.307523 (E_RNA) where: Base-Base interactions energy: -637.185 where: short stacking energy: -277.978 Base-Backbone interact. energy: -0.736 local terms energy: -286.386990 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1058.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.511183 (E_RNA) where: Base-Base interactions energy: -630.068 where: short stacking energy: -269.606 Base-Backbone interact. energy: 0.741 local terms energy: -278.184911 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -969.911970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.911970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.711970 (E_RNA) where: Base-Base interactions energy: -559.646 where: short stacking energy: -243.979 Base-Backbone interact. energy: -0.900 local terms energy: -267.165720 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -934.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.270909 (E_RNA) where: Base-Base interactions energy: -526.271 where: short stacking energy: -210.155 Base-Backbone interact. energy: -1.879 local terms energy: -262.120338 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: -144.000 (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: 357 Temperature: 1.150000 Total energy: -880.371783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.371783 (E_RNA) where: Base-Base interactions energy: -493.317 where: short stacking energy: -211.461 Base-Backbone interact. energy: -0.812 local terms energy: -242.243011 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: -144.000 (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: 357 Temperature: 1.200000 Total energy: -825.883370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.883370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.483370 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -187.541 Base-Backbone interact. energy: -0.907 local terms energy: -229.623779 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -820.239396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.239396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.039396 (E_RNA) where: Base-Base interactions energy: -462.401 where: short stacking energy: -186.872 Base-Backbone interact. energy: 2.839 local terms energy: -209.477878 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -827.803007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.803007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.203007 (E_RNA) where: Base-Base interactions energy: -469.425 where: short stacking energy: -172.969 Base-Backbone interact. energy: 0.213 local terms energy: -210.991115 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -147.600 (S_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: 357 Temperature: 1.350000 Total energy: -783.233367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.233367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.233367 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -180.195 Base-Backbone interact. energy: 4.997 local terms energy: -211.134209 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: -144.000 (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: 358 Temperature: 0.900000 Total energy: -1124.080197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.080197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.880197 (E_RNA) where: Base-Base interactions energy: -680.665 where: short stacking energy: -266.832 Base-Backbone interact. energy: -0.544 local terms energy: -291.671126 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1089.724364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.724364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.524364 (E_RNA) where: Base-Base interactions energy: -630.864 where: short stacking energy: -262.164 Base-Backbone interact. energy: -0.656 local terms energy: -307.003983 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -85.800 Dist. restrs. and SS energy: -151.200 (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: 358 Temperature: 1.000000 Total energy: -1057.025572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.025572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.825572 (E_RNA) where: Base-Base interactions energy: -608.427 where: short stacking energy: -252.912 Base-Backbone interact. energy: -0.813 local terms energy: -296.585558 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -975.400515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.800515 (E_RNA) where: Base-Base interactions energy: -571.508 where: short stacking energy: -238.808 Base-Backbone interact. energy: -1.353 local terms energy: -254.938821 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: -147.600 (S_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: 358 Temperature: 1.100000 Total energy: -955.674335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.674335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.474335 (E_RNA) where: Base-Base interactions energy: -529.513 where: short stacking energy: -223.566 Base-Backbone interact. energy: -0.854 local terms energy: -274.106448 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -890.134410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.534410 (E_RNA) where: Base-Base interactions energy: -492.733 where: short stacking energy: -212.499 Base-Backbone interact. energy: 0.535 local terms energy: -250.335981 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -830.834939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.434939 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -198.083 Base-Backbone interact. energy: -1.387 local terms energy: -230.617281 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -805.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.246468 (E_RNA) where: Base-Base interactions energy: -451.375 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.644 local terms energy: -204.226901 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: -149.400 (S_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: -790.229416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.229416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.629416 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -183.650 Base-Backbone interact. energy: 0.159 local terms energy: -209.145191 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: -147.600 (S_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: 358 Temperature: 1.350000 Total energy: -798.762719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.762719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.162719 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -181.934 Base-Backbone interact. energy: -1.164 local terms energy: -228.500451 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1127.862776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.862776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.662776 (E_RNA) where: Base-Base interactions energy: -688.176 where: short stacking energy: -278.208 Base-Backbone interact. energy: 1.348 local terms energy: -289.834824 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1075.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.068596 (E_RNA) where: Base-Base interactions energy: -636.880 where: short stacking energy: -258.134 Base-Backbone interact. energy: -0.612 local terms energy: -288.576729 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1053.348757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.348757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.548757 (E_RNA) where: Base-Base interactions energy: -625.482 where: short stacking energy: -274.945 Base-Backbone interact. energy: 4.090 local terms energy: -286.156166 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -145.800 (S_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: 359 Temperature: 1.050000 Total energy: -1002.940401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.940401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.340401 (E_RNA) where: Base-Base interactions energy: -587.418 where: short stacking energy: -242.569 Base-Backbone interact. energy: -0.522 local terms energy: -267.400436 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -997.659473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.659473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.459473 (E_RNA) where: Base-Base interactions energy: -570.789 where: short stacking energy: -245.241 Base-Backbone interact. energy: -0.575 local terms energy: -275.095602 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -855.076747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.076747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.476747 (E_RNA) where: Base-Base interactions energy: -471.055 where: short stacking energy: -202.377 Base-Backbone interact. energy: -0.811 local terms energy: -235.611091 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -884.256085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.256085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.656085 (E_RNA) where: Base-Base interactions energy: -479.058 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.771 local terms energy: -256.826652 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: -147.600 (S_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: 359 Temperature: 1.250000 Total energy: -850.733494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.733494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.333494 (E_RNA) where: Base-Base interactions energy: -470.761 where: short stacking energy: -199.670 Base-Backbone interact. energy: -0.806 local terms energy: -229.766313 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: -149.400 (S_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: 359 Temperature: 1.300000 Total energy: -813.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.283000 (E_RNA) where: Base-Base interactions energy: -453.266 where: short stacking energy: -179.002 Base-Backbone interact. energy: 0.373 local terms energy: -211.389623 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: -149.400 (S_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: 359 Temperature: 1.350000 Total energy: -777.947021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.947021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.147021 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -189.552 Base-Backbone interact. energy: -1.039 local terms energy: -194.168321 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1106.427276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.427276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.227276 (E_RNA) where: Base-Base interactions energy: -661.483 where: short stacking energy: -266.454 Base-Backbone interact. energy: 0.345 local terms energy: -294.088935 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -81.147 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1078.300447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.300447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.900447 (E_RNA) where: Base-Base interactions energy: -634.625 where: short stacking energy: -248.028 Base-Backbone interact. energy: -0.340 local terms energy: -293.934781 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1053.373978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.373978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.973978 (E_RNA) where: Base-Base interactions energy: -594.237 where: short stacking energy: -244.766 Base-Backbone interact. energy: -0.885 local terms energy: -308.851483 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: -149.400 (S_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: 360 Temperature: 1.050000 Total energy: -980.853795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.853795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.853795 (E_RNA) where: Base-Base interactions energy: -567.474 where: short stacking energy: -244.531 Base-Backbone interact. energy: -2.433 local terms energy: -266.947041 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: -144.000 (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: 360 Temperature: 1.100000 Total energy: -994.566708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.566708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.166708 (E_RNA) where: Base-Base interactions energy: -569.960 where: short stacking energy: -241.202 Base-Backbone interact. energy: -0.742 local terms energy: -274.464637 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -891.888730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.888730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.288730 (E_RNA) where: Base-Base interactions energy: -494.384 where: short stacking energy: -193.093 Base-Backbone interact. energy: -1.510 local terms energy: -248.394474 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -868.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.718605 (E_RNA) where: Base-Base interactions energy: -487.739 where: short stacking energy: -209.956 Base-Backbone interact. energy: -0.439 local terms energy: -232.540556 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: -147.600 (S_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: 360 Temperature: 1.250000 Total energy: -827.466142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.466142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.266142 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -195.237 Base-Backbone interact. energy: 1.031 local terms energy: -225.729082 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -822.606173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.606173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.206173 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -179.143 Base-Backbone interact. energy: -1.013 local terms energy: -243.049083 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -149.400 (S_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: 360 Temperature: 1.350000 Total energy: -814.776933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.776933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.976933 (E_RNA) where: Base-Base interactions energy: -471.953 where: short stacking energy: -185.817 Base-Backbone interact. energy: 1.250 local terms energy: -198.274484 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1115.964818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.964818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.564818 (E_RNA) where: Base-Base interactions energy: -676.442 where: short stacking energy: -268.015 Base-Backbone interact. energy: -1.481 local terms energy: -288.641759 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -78.389 Dist. restrs. and SS energy: -149.400 (S_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: -1076.494242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.494242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.694242 (E_RNA) where: Base-Base interactions energy: -621.652 where: short stacking energy: -256.493 Base-Backbone interact. energy: -0.051 local terms energy: -308.990843 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -81.473 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1044.926190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.926190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.526190 (E_RNA) where: Base-Base interactions energy: -610.999 where: short stacking energy: -259.418 Base-Backbone interact. energy: -1.811 local terms energy: -282.716278 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -74.367 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -993.999470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.999470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.599470 (E_RNA) where: Base-Base interactions energy: -572.911 where: short stacking energy: -237.621 Base-Backbone interact. energy: 1.192 local terms energy: -272.880614 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -972.053736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.053736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.653736 (E_RNA) where: Base-Base interactions energy: -556.137 where: short stacking energy: -230.138 Base-Backbone interact. energy: -0.103 local terms energy: -266.413905 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -882.553048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.553048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.753048 (E_RNA) where: Base-Base interactions energy: -485.119 where: short stacking energy: -180.214 Base-Backbone interact. energy: -1.337 local terms energy: -250.297400 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -873.911113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.911113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.511113 (E_RNA) where: Base-Base interactions energy: -485.853 where: short stacking energy: -202.875 Base-Backbone interact. energy: -1.252 local terms energy: -237.406085 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -848.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.159287 (E_RNA) where: Base-Base interactions energy: -470.815 where: short stacking energy: -204.324 Base-Backbone interact. energy: 0.248 local terms energy: -230.591696 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: -147.600 (S_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: 361 Temperature: 1.300000 Total energy: -826.902968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.902968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.102968 (E_RNA) where: Base-Base interactions energy: -459.464 where: short stacking energy: -187.435 Base-Backbone interact. energy: -1.799 local terms energy: -219.839252 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: -145.800 (S_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: 361 Temperature: 1.350000 Total energy: -795.090911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.090911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.690910 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -179.184 Base-Backbone interact. energy: -0.702 local terms energy: -200.096060 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1114.953377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.953377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.553377 (E_RNA) where: Base-Base interactions energy: -664.978 where: short stacking energy: -267.001 Base-Backbone interact. energy: -1.738 local terms energy: -298.837163 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1083.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.461512 (E_RNA) where: Base-Base interactions energy: -635.586 where: short stacking energy: -256.901 Base-Backbone interact. energy: -1.190 local terms energy: -295.685066 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1049.736317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.736317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.536317 (E_RNA) where: Base-Base interactions energy: -621.317 where: short stacking energy: -270.792 Base-Backbone interact. energy: -2.331 local terms energy: -274.888419 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -74.451 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -988.956089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.956089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.556089 (E_RNA) where: Base-Base interactions energy: -574.151 where: short stacking energy: -257.224 Base-Backbone interact. energy: -2.618 local terms energy: -262.787268 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -964.282377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.282377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.482377 (E_RNA) where: Base-Base interactions energy: -571.757 where: short stacking energy: -248.336 Base-Backbone interact. energy: 0.332 local terms energy: -247.056794 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -876.506601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.506601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.706601 (E_RNA) where: Base-Base interactions energy: -482.663 where: short stacking energy: -199.044 Base-Backbone interact. energy: -0.810 local terms energy: -256.233136 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -865.941304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.941304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.341304 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -183.876 Base-Backbone interact. energy: -0.667 local terms energy: -259.229655 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -843.245774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.645774 (E_RNA) where: Base-Base interactions energy: -464.997 where: short stacking energy: -202.218 Base-Backbone interact. energy: -0.567 local terms energy: -230.081843 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: -147.600 (S_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: 362 Temperature: 1.300000 Total energy: -813.334047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.334047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534047 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -185.785 Base-Backbone interact. energy: 1.546 local terms energy: -223.909428 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: -145.800 (S_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: 362 Temperature: 1.350000 Total energy: -772.894506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.894506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.494506 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.747 local terms energy: -202.370653 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1109.420022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.420022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.020022 (E_RNA) where: Base-Base interactions energy: -657.100 where: short stacking energy: -267.535 Base-Backbone interact. energy: -0.405 local terms energy: -302.515299 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1091.018278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.018278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.818278 (E_RNA) where: Base-Base interactions energy: -656.060 where: short stacking energy: -273.613 Base-Backbone interact. energy: 0.964 local terms energy: -284.721584 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: -151.200 (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: 363 Temperature: 1.000000 Total energy: -1046.481599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.481599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.281599 (E_RNA) where: Base-Base interactions energy: -618.767 where: short stacking energy: -248.577 Base-Backbone interact. energy: 0.465 local terms energy: -276.979912 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1005.562221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.562221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.162221 (E_RNA) where: Base-Base interactions energy: -589.931 where: short stacking energy: -244.784 Base-Backbone interact. energy: -1.489 local terms energy: -264.741638 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -941.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.173574 (E_RNA) where: Base-Base interactions energy: -537.691 where: short stacking energy: -228.712 Base-Backbone interact. energy: -1.328 local terms energy: -253.154659 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -884.322150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.322150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.722150 (E_RNA) where: Base-Base interactions energy: -486.603 where: short stacking energy: -210.660 Base-Backbone interact. energy: -0.585 local terms energy: -249.534730 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -833.866058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.866058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.266058 (E_RNA) where: Base-Base interactions energy: -448.266 where: short stacking energy: -191.889 Base-Backbone interact. energy: 0.293 local terms energy: -238.292766 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: -147.600 (S_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: 363 Temperature: 1.250000 Total energy: -813.732777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.732777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.732777 (E_RNA) where: Base-Base interactions energy: -450.285 where: short stacking energy: -189.582 Base-Backbone interact. energy: -2.029 local terms energy: -217.419239 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -144.000 (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: 363 Temperature: 1.300000 Total energy: -820.662553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.662553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.062553 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -178.285 Base-Backbone interact. energy: -1.879 local terms energy: -231.163118 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: -147.600 (S_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: 363 Temperature: 1.350000 Total energy: -760.531501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.531501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731501 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -171.972 Base-Backbone interact. energy: 0.432 local terms energy: -199.744491 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1085.737776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.737776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.337776 (E_RNA) where: Base-Base interactions energy: -637.815 where: short stacking energy: -272.882 Base-Backbone interact. energy: -0.103 local terms energy: -298.419497 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: -149.400 (S_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: 364 Temperature: 0.950000 Total energy: -1120.871885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.871885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.271885 (E_RNA) where: Base-Base interactions energy: -672.185 where: short stacking energy: -265.605 Base-Backbone interact. energy: 1.058 local terms energy: -302.144902 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -82.173 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1030.786469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.786469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.386469 (E_RNA) where: Base-Base interactions energy: -605.472 where: short stacking energy: -260.741 Base-Backbone interact. energy: -0.085 local terms energy: -275.829110 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: -149.400 (S_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: 364 Temperature: 1.050000 Total energy: -1005.192773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.392773 (E_RNA) where: Base-Base interactions energy: -603.027 where: short stacking energy: -242.677 Base-Backbone interact. energy: -1.706 local terms energy: -254.659601 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: -145.800 (S_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: -946.496865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.496865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.296865 (E_RNA) where: Base-Base interactions energy: -547.850 where: short stacking energy: -231.847 Base-Backbone interact. energy: -0.445 local terms energy: -247.002142 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -891.059065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.059065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.459065 (E_RNA) where: Base-Base interactions energy: -508.746 where: short stacking energy: -227.574 Base-Backbone interact. energy: 0.409 local terms energy: -235.121713 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: -147.600 (S_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: 364 Temperature: 1.200000 Total energy: -842.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.298383 (E_RNA) where: Base-Base interactions energy: -465.420 where: short stacking energy: -193.825 Base-Backbone interact. energy: -0.090 local terms energy: -229.788561 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -866.924043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.924043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.724043 (E_RNA) where: Base-Base interactions energy: -458.758 where: short stacking energy: -198.616 Base-Backbone interact. energy: -0.617 local terms energy: -256.348682 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: -151.200 (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: 364 Temperature: 1.300000 Total energy: -784.656948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.656948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.856948 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -169.373 Base-Backbone interact. energy: 1.554 local terms energy: -221.137697 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: -145.800 (S_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: 364 Temperature: 1.350000 Total energy: -780.768989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.768989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.968989 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -172.777 Base-Backbone interact. energy: 2.262 local terms energy: -201.596597 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1078.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.931545 (E_RNA) where: Base-Base interactions energy: -616.844 where: short stacking energy: -273.964 Base-Backbone interact. energy: -0.323 local terms energy: -313.764693 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -81.783 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1085.452775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.452775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.852775 (E_RNA) where: Base-Base interactions energy: -657.634 where: short stacking energy: -263.504 Base-Backbone interact. energy: -1.503 local terms energy: -278.715689 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1029.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.555968 (E_RNA) where: Base-Base interactions energy: -622.683 where: short stacking energy: -243.797 Base-Backbone interact. energy: -2.007 local terms energy: -253.865795 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1029.220381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.220381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.020381 (E_RNA) where: Base-Base interactions energy: -595.748 where: short stacking energy: -244.433 Base-Backbone interact. energy: -0.398 local terms energy: -281.875147 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -956.486934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.486934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.086934 (E_RNA) where: Base-Base interactions energy: -555.883 where: short stacking energy: -236.114 Base-Backbone interact. energy: -2.843 local terms energy: -248.360391 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -922.745425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.745425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.545425 (E_RNA) where: Base-Base interactions energy: -518.774 where: short stacking energy: -224.529 Base-Backbone interact. energy: -0.269 local terms energy: -252.502314 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -64.297 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -860.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.720394 (E_RNA) where: Base-Base interactions energy: -482.252 where: short stacking energy: -211.233 Base-Backbone interact. energy: -1.904 local terms energy: -230.563746 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -822.359085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.359085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.959085 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -185.429 Base-Backbone interact. energy: -1.613 local terms energy: -225.058613 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: -149.400 (S_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: -809.631967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.631967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.831967 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -185.942 Base-Backbone interact. energy: -0.656 local terms energy: -224.793277 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: -145.800 (S_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: 365 Temperature: 1.350000 Total energy: -791.825601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.825601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.625601 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -183.477 Base-Backbone interact. energy: 0.906 local terms energy: -205.483903 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1099.675548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.675548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.275548 (E_RNA) where: Base-Base interactions energy: -651.424 where: short stacking energy: -278.446 Base-Backbone interact. energy: -0.736 local terms energy: -298.115523 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1097.991049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.991049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.791049 (E_RNA) where: Base-Base interactions energy: -654.696 where: short stacking energy: -261.971 Base-Backbone interact. energy: -1.112 local terms energy: -290.982915 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: -151.200 (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: 366 Temperature: 1.000000 Total energy: -1036.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.899351 (E_RNA) where: Base-Base interactions energy: -604.345 where: short stacking energy: -243.180 Base-Backbone interact. energy: -2.165 local terms energy: -278.389653 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1012.417087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.417087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.217087 (E_RNA) where: Base-Base interactions energy: -581.095 where: short stacking energy: -239.893 Base-Backbone interact. energy: -1.918 local terms energy: -278.203865 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -973.397914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.397914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.797914 (E_RNA) where: Base-Base interactions energy: -550.050 where: short stacking energy: -252.282 Base-Backbone interact. energy: -0.271 local terms energy: -275.477178 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -893.882005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.882005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.282005 (E_RNA) where: Base-Base interactions energy: -498.589 where: short stacking energy: -219.520 Base-Backbone interact. energy: -1.224 local terms energy: -255.468863 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -859.042583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.042583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.642583 (E_RNA) where: Base-Base interactions energy: -466.884 where: short stacking energy: -182.449 Base-Backbone interact. energy: -1.847 local terms energy: -240.910780 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -845.696832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.696832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.896832 (E_RNA) where: Base-Base interactions energy: -461.945 where: short stacking energy: -206.311 Base-Backbone interact. energy: -0.479 local terms energy: -237.472951 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: -145.800 (S_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: 366 Temperature: 1.300000 Total energy: -791.619562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.619562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.819562 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -184.261 Base-Backbone interact. energy: 1.251 local terms energy: -224.520665 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: -145.800 (S_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: -805.552230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.552230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.152230 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -178.424 Base-Backbone interact. energy: 1.278 local terms energy: -216.943134 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1101.840645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.840645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.640645 (E_RNA) where: Base-Base interactions energy: -647.988 where: short stacking energy: -281.145 Base-Backbone interact. energy: -1.406 local terms energy: -301.247158 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1080.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.371570 (E_RNA) where: Base-Base interactions energy: -638.548 where: short stacking energy: -265.410 Base-Backbone interact. energy: -1.496 local terms energy: -293.327657 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1067.712104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.512104 (E_RNA) where: Base-Base interactions energy: -646.338 where: short stacking energy: -250.399 Base-Backbone interact. energy: 0.613 local terms energy: -270.787579 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: -151.200 (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: 367 Temperature: 1.050000 Total energy: -996.167010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.167010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.767010 (E_RNA) where: Base-Base interactions energy: -583.237 where: short stacking energy: -235.111 Base-Backbone interact. energy: 0.111 local terms energy: -263.640982 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -988.759504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.759504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.559504 (E_RNA) where: Base-Base interactions energy: -563.400 where: short stacking energy: -235.782 Base-Backbone interact. energy: -0.170 local terms energy: -273.989306 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -877.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.525170 (E_RNA) where: Base-Base interactions energy: -477.401 where: short stacking energy: -220.043 Base-Backbone interact. energy: 0.555 local terms energy: -254.679595 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -848.221884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.221884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.021884 (E_RNA) where: Base-Base interactions energy: -461.841 where: short stacking energy: -197.776 Base-Backbone interact. energy: -1.470 local terms energy: -233.711534 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -810.932559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.932559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.532559 (E_RNA) where: Base-Base interactions energy: -448.712 where: short stacking energy: -189.405 Base-Backbone interact. energy: -0.525 local terms energy: -212.294851 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: -149.400 (S_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: 367 Temperature: 1.300000 Total energy: -786.484941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.484941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.684941 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.547 local terms energy: -218.673939 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -145.800 (S_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: -785.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.374267 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -183.406 Base-Backbone interact. energy: -0.579 local terms energy: -206.573238 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1092.718214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.718214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.518214 (E_RNA) where: Base-Base interactions energy: -643.506 where: short stacking energy: -266.045 Base-Backbone interact. energy: -0.279 local terms energy: -297.732953 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1071.533981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.533981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.933981 (E_RNA) where: Base-Base interactions energy: -619.815 where: short stacking energy: -267.508 Base-Backbone interact. energy: 0.265 local terms energy: -304.384420 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1104.483160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.483160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.083160 (E_RNA) where: Base-Base interactions energy: -665.438 where: short stacking energy: -261.845 Base-Backbone interact. energy: 1.355 local terms energy: -290.999706 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: -149.400 (S_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: -982.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.306942 (E_RNA) where: Base-Base interactions energy: -558.366 where: short stacking energy: -227.578 Base-Backbone interact. energy: -0.263 local terms energy: -272.677445 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -981.972630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.972630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.772630 (E_RNA) where: Base-Base interactions energy: -568.816 where: short stacking energy: -230.068 Base-Backbone interact. energy: -0.693 local terms energy: -261.263751 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -891.425070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.625070 (E_RNA) where: Base-Base interactions energy: -493.081 where: short stacking energy: -227.623 Base-Backbone interact. energy: -1.090 local terms energy: -251.454089 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -826.961542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.961542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.161542 (E_RNA) where: Base-Base interactions energy: -454.922 where: short stacking energy: -189.261 Base-Backbone interact. energy: -1.193 local terms energy: -225.045912 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -806.219909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.219909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.819909 (E_RNA) where: Base-Base interactions energy: -450.315 where: short stacking energy: -202.283 Base-Backbone interact. energy: -0.584 local terms energy: -205.920856 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: -149.400 (S_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: 368 Temperature: 1.300000 Total energy: -795.616486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.616486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.216486 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.539 local terms energy: -230.750076 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -149.400 (S_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: -808.699520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.699520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.699520 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -185.822 Base-Backbone interact. energy: -0.875 local terms energy: -227.062226 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: -144.000 (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: 369 Temperature: 0.900000 Total energy: -1088.833608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.833608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.633608 (E_RNA) where: Base-Base interactions energy: -647.026 where: short stacking energy: -269.981 Base-Backbone interact. energy: -1.171 local terms energy: -289.436697 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -81.047 Dist. restrs. and SS energy: -151.200 (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: 369 Temperature: 0.950000 Total energy: -1084.571340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.571340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.371340 (E_RNA) where: Base-Base interactions energy: -629.079 where: short stacking energy: -253.391 Base-Backbone interact. energy: -1.439 local terms energy: -302.853340 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -73.752 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1066.918485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.918485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.318485 (E_RNA) where: Base-Base interactions energy: -635.241 where: short stacking energy: -264.833 Base-Backbone interact. energy: -0.663 local terms energy: -283.414921 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -990.887011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.887011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.287011 (E_RNA) where: Base-Base interactions energy: -570.522 where: short stacking energy: -233.597 Base-Backbone interact. energy: -0.866 local terms energy: -271.899234 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -943.712998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.712998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.512998 (E_RNA) where: Base-Base interactions energy: -531.120 where: short stacking energy: -217.203 Base-Backbone interact. energy: -3.157 local terms energy: -258.236442 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -906.669687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.669687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.869687 (E_RNA) where: Base-Base interactions energy: -496.264 where: short stacking energy: -212.733 Base-Backbone interact. energy: -2.154 local terms energy: -262.452073 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -145.800 (S_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: 369 Temperature: 1.200000 Total energy: -844.147287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.147287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.747287 (E_RNA) where: Base-Base interactions energy: -458.090 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.875 local terms energy: -235.782232 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -801.320711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.320711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.520711 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.428 local terms energy: -222.682553 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: -145.800 (S_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: 369 Temperature: 1.300000 Total energy: -804.201046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.201046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.001046 (E_RNA) where: Base-Base interactions energy: -461.557 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.829 local terms energy: -190.614438 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: -151.200 (S_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: -805.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.621540 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -178.613 Base-Backbone interact. energy: -1.894 local terms energy: -242.044102 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1126.576022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.576022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.176022 (E_RNA) where: Base-Base interactions energy: -683.319 where: short stacking energy: -258.921 Base-Backbone interact. energy: 0.127 local terms energy: -293.984551 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -83.718 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1070.906980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.906980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.506980 (E_RNA) where: Base-Base interactions energy: -623.248 where: short stacking energy: -257.739 Base-Backbone interact. energy: 0.034 local terms energy: -298.293345 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1044.880789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.880789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.080789 (E_RNA) where: Base-Base interactions energy: -606.285 where: short stacking energy: -257.508 Base-Backbone interact. energy: -1.793 local terms energy: -291.003045 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: -145.800 (S_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: -990.165004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.165004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.965004 (E_RNA) where: Base-Base interactions energy: -578.946 where: short stacking energy: -240.381 Base-Backbone interact. energy: 0.789 local terms energy: -260.807938 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -961.602720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.602720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.402720 (E_RNA) where: Base-Base interactions energy: -539.040 where: short stacking energy: -216.089 Base-Backbone interact. energy: -1.364 local terms energy: -269.999295 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -901.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.807870 (E_RNA) where: Base-Base interactions energy: -503.000 where: short stacking energy: -229.278 Base-Backbone interact. energy: 0.434 local terms energy: -251.241911 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: -147.600 (S_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: 370 Temperature: 1.200000 Total energy: -858.718905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.718905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.318905 (E_RNA) where: Base-Base interactions energy: -450.913 where: short stacking energy: -200.328 Base-Backbone interact. energy: 0.013 local terms energy: -258.418566 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -856.944316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.944316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344316 (E_RNA) where: Base-Base interactions energy: -464.473 where: short stacking energy: -207.805 Base-Backbone interact. energy: -2.620 local terms energy: -242.251227 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: -147.600 (S_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: 370 Temperature: 1.300000 Total energy: -792.646257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.646257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.646257 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -170.008 Base-Backbone interact. energy: 0.286 local terms energy: -218.264581 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -144.000 (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: 370 Temperature: 1.350000 Total energy: -779.891520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.891520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.291520 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.454 local terms energy: -202.826214 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1114.774622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.774622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.974622 (E_RNA) where: Base-Base interactions energy: -673.576 where: short stacking energy: -272.520 Base-Backbone interact. energy: 0.457 local terms energy: -295.855200 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: -145.800 (S_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: -1066.599248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.599248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.199248 (E_RNA) where: Base-Base interactions energy: -636.796 where: short stacking energy: -264.954 Base-Backbone interact. energy: -0.066 local terms energy: -280.336851 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -69.295 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1050.143488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.143488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.743488 (E_RNA) where: Base-Base interactions energy: -620.504 where: short stacking energy: -246.479 Base-Backbone interact. energy: 1.200 local terms energy: -281.439581 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -991.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.523498 (E_RNA) where: Base-Base interactions energy: -562.945 where: short stacking energy: -240.029 Base-Backbone interact. energy: -0.937 local terms energy: -278.641401 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -958.317750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.317750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.717750 (E_RNA) where: Base-Base interactions energy: -536.006 where: short stacking energy: -234.167 Base-Backbone interact. energy: -1.851 local terms energy: -272.860432 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -888.792049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.792049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.592049 (E_RNA) where: Base-Base interactions energy: -500.300 where: short stacking energy: -220.269 Base-Backbone interact. energy: -1.046 local terms energy: -245.246274 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -834.378164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.378164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.578164 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.282 local terms energy: -240.252547 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -824.152034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.152034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.952034 (E_RNA) where: Base-Base interactions energy: -468.073 where: short stacking energy: -192.449 Base-Backbone interact. energy: 1.320 local terms energy: -206.198128 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -827.201526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.201526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.601526 (E_RNA) where: Base-Base interactions energy: -458.192 where: short stacking energy: -203.231 Base-Backbone interact. energy: 0.082 local terms energy: -221.491776 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: -147.600 (S_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: 371 Temperature: 1.350000 Total energy: -781.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.970269 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.513 local terms energy: -208.722263 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1126.727844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.727844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.127844 (E_RNA) where: Base-Base interactions energy: -682.153 where: short stacking energy: -275.686 Base-Backbone interact. energy: -0.733 local terms energy: -296.242492 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1060.251742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.251742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.851742 (E_RNA) where: Base-Base interactions energy: -595.127 where: short stacking energy: -241.080 Base-Backbone interact. energy: -0.620 local terms energy: -315.105130 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1052.690069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.690069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.490069 (E_RNA) where: Base-Base interactions energy: -614.577 where: short stacking energy: -266.820 Base-Backbone interact. energy: 1.635 local terms energy: -288.548476 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1001.561950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.561950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.161950 (E_RNA) where: Base-Base interactions energy: -593.394 where: short stacking energy: -247.274 Base-Backbone interact. energy: -1.488 local terms energy: -257.279665 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -959.776515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.776515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.376515 (E_RNA) where: Base-Base interactions energy: -537.132 where: short stacking energy: -223.104 Base-Backbone interact. energy: -1.966 local terms energy: -271.278398 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -883.723119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.723119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.523119 (E_RNA) where: Base-Base interactions energy: -484.139 where: short stacking energy: -196.735 Base-Backbone interact. energy: -1.054 local terms energy: -247.329939 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -864.288417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.288417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.688417 (E_RNA) where: Base-Base interactions energy: -481.041 where: short stacking energy: -200.643 Base-Backbone interact. energy: -1.625 local terms energy: -234.022662 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: -147.600 (S_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: 372 Temperature: 1.250000 Total energy: -808.369933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.369933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.369933 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -191.523 Base-Backbone interact. energy: -1.348 local terms energy: -226.832544 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 1.300000 Total energy: -842.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.601062 (E_RNA) where: Base-Base interactions energy: -467.860 where: short stacking energy: -198.829 Base-Backbone interact. energy: -0.320 local terms energy: -226.420324 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: -147.600 (S_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: 372 Temperature: 1.350000 Total energy: -807.781803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.781803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.381803 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -178.117 Base-Backbone interact. energy: 1.827 local terms energy: -218.056283 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1125.649609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.649609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.249609 (E_RNA) where: Base-Base interactions energy: -670.374 where: short stacking energy: -257.310 Base-Backbone interact. energy: -0.725 local terms energy: -305.150105 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1049.200312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.200312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.800312 (E_RNA) where: Base-Base interactions energy: -617.280 where: short stacking energy: -252.965 Base-Backbone interact. energy: -0.293 local terms energy: -282.227718 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1057.394446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.394446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.994446 (E_RNA) where: Base-Base interactions energy: -612.441 where: short stacking energy: -252.228 Base-Backbone interact. energy: 0.481 local terms energy: -296.034725 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -66.438 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -991.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.064634 (E_RNA) where: Base-Base interactions energy: -582.329 where: short stacking energy: -246.447 Base-Backbone interact. energy: -2.625 local terms energy: -257.110040 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -926.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.635586 (E_RNA) where: Base-Base interactions energy: -512.298 where: short stacking energy: -222.647 Base-Backbone interact. energy: 1.065 local terms energy: -264.402243 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -901.390594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.390594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.990594 (E_RNA) where: Base-Base interactions energy: -492.185 where: short stacking energy: -222.230 Base-Backbone interact. energy: -0.760 local terms energy: -259.046209 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -832.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.300650 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -184.290 Base-Backbone interact. energy: -0.923 local terms energy: -242.305295 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: -147.600 (S_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: 373 Temperature: 1.250000 Total energy: -822.612133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.612133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.612133 (E_RNA) where: Base-Base interactions energy: -463.739 where: short stacking energy: -185.726 Base-Backbone interact. energy: -0.655 local terms energy: -214.217816 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: -144.000 (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: 373 Temperature: 1.300000 Total energy: -775.622330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.622330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.022330 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.307 local terms energy: -230.879354 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -147.600 (S_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: 373 Temperature: 1.350000 Total energy: -806.848371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.048371 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -194.171 Base-Backbone interact. energy: 0.285 local terms energy: -223.049562 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1112.628343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.628343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.428343 (E_RNA) where: Base-Base interactions energy: -657.863 where: short stacking energy: -276.218 Base-Backbone interact. energy: -1.186 local terms energy: -302.378804 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1057.713617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.713617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.313617 (E_RNA) where: Base-Base interactions energy: -624.263 where: short stacking energy: -259.892 Base-Backbone interact. energy: -0.443 local terms energy: -283.607095 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -79.699 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1044.316726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.316726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.716726 (E_RNA) where: Base-Base interactions energy: -611.856 where: short stacking energy: -262.094 Base-Backbone interact. energy: -1.756 local terms energy: -283.105161 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -973.852942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.852942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.452942 (E_RNA) where: Base-Base interactions energy: -570.335 where: short stacking energy: -237.783 Base-Backbone interact. energy: -0.316 local terms energy: -253.801024 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -905.118068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.318068 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.008 local terms energy: -262.584682 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -882.929628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.929628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.529628 (E_RNA) where: Base-Base interactions energy: -487.840 where: short stacking energy: -206.944 Base-Backbone interact. energy: -1.079 local terms energy: -244.610208 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -852.359696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.359696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.759696 (E_RNA) where: Base-Base interactions energy: -460.859 where: short stacking energy: -198.832 Base-Backbone interact. energy: 1.534 local terms energy: -245.434847 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -840.334418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.334418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.734418 (E_RNA) where: Base-Base interactions energy: -460.961 where: short stacking energy: -206.389 Base-Backbone interact. energy: 0.352 local terms energy: -232.126125 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -147.600 (S_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: 374 Temperature: 1.300000 Total energy: -803.211385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.411385 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -177.059 Base-Backbone interact. energy: -2.973 local terms energy: -220.840765 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: -145.800 (S_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: 374 Temperature: 1.350000 Total energy: -780.409192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.409192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.409192 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -192.050 Base-Backbone interact. energy: 3.677 local terms energy: -202.920659 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -144.000 (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: 375 Temperature: 0.900000 Total energy: -1125.917087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.917087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.517087 (E_RNA) where: Base-Base interactions energy: -678.387 where: short stacking energy: -277.031 Base-Backbone interact. energy: -0.518 local terms energy: -297.612551 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -81.843 Dist. restrs. and SS energy: -149.400 (S_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: 375 Temperature: 0.950000 Total energy: -1065.226007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.226007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.626007 (E_RNA) where: Base-Base interactions energy: -624.630 where: short stacking energy: -262.783 Base-Backbone interact. energy: -0.573 local terms energy: -292.422937 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -82.407 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -1056.363352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.363352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.163352 (E_RNA) where: Base-Base interactions energy: -615.300 where: short stacking energy: -267.865 Base-Backbone interact. energy: -0.442 local terms energy: -289.421476 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -931.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.706046 (E_RNA) where: Base-Base interactions energy: -505.176 where: short stacking energy: -241.472 Base-Backbone interact. energy: -1.895 local terms energy: -273.635258 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -954.457358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.457358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.257358 (E_RNA) where: Base-Base interactions energy: -553.669 where: short stacking energy: -210.234 Base-Backbone interact. energy: 0.281 local terms energy: -249.869175 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -879.724377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.724377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.124377 (E_RNA) where: Base-Base interactions energy: -477.875 where: short stacking energy: -207.091 Base-Backbone interact. energy: -0.957 local terms energy: -253.292316 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: -147.600 (S_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: 375 Temperature: 1.200000 Total energy: -880.923077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.923077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.523077 (E_RNA) where: Base-Base interactions energy: -480.964 where: short stacking energy: -209.426 Base-Backbone interact. energy: 0.447 local terms energy: -251.006813 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -817.085007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.085007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.285007 (E_RNA) where: Base-Base interactions energy: -465.659 where: short stacking energy: -178.472 Base-Backbone interact. energy: 1.211 local terms energy: -206.837302 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: -145.800 (S_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: 375 Temperature: 1.300000 Total energy: -837.221454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.221454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.621454 (E_RNA) where: Base-Base interactions energy: -459.411 where: short stacking energy: -185.858 Base-Backbone interact. energy: 2.105 local terms energy: -232.316308 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: -147.600 (S_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: 375 Temperature: 1.350000 Total energy: -773.189893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.189893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.789893 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.875 local terms energy: -216.893370 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1102.237525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.237525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.037525 (E_RNA) where: Base-Base interactions energy: -636.307 where: short stacking energy: -259.448 Base-Backbone interact. energy: -0.151 local terms energy: -314.578990 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -70.685 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -81.084 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1080.810502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.810502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.610502 (E_RNA) where: Base-Base interactions energy: -631.656 where: short stacking energy: -263.613 Base-Backbone interact. energy: -0.684 local terms energy: -297.270492 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -86.487 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1063.142387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.142387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.542387 (E_RNA) where: Base-Base interactions energy: -612.862 where: short stacking energy: -250.830 Base-Backbone interact. energy: 2.354 local terms energy: -305.034376 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -84.998 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -938.375942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.375942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.175942 (E_RNA) where: Base-Base interactions energy: -523.056 where: short stacking energy: -224.335 Base-Backbone interact. energy: -0.772 local terms energy: -263.347500 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -954.238956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.238956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.638956 (E_RNA) where: Base-Base interactions energy: -563.706 where: short stacking energy: -236.154 Base-Backbone interact. energy: -1.021 local terms energy: -241.911278 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -869.032535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.032535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.432535 (E_RNA) where: Base-Base interactions energy: -475.071 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.996 local terms energy: -245.365764 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -844.220014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.220014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.820014 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -200.816 Base-Backbone interact. energy: -0.779 local terms energy: -249.579367 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -845.681612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.681612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.881612 (E_RNA) where: Base-Base interactions energy: -477.708 where: short stacking energy: -183.603 Base-Backbone interact. energy: 1.715 local terms energy: -223.887993 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: -145.800 (S_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: -808.461176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.461176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.861176 (E_RNA) where: Base-Base interactions energy: -461.284 where: short stacking energy: -188.891 Base-Backbone interact. energy: 1.427 local terms energy: -210.004058 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: -138.600 (S_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: 376 Temperature: 1.350000 Total energy: -786.536863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.536863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.736863 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -182.912 Base-Backbone interact. energy: 4.102 local terms energy: -205.723330 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1114.222436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.222436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.022436 (E_RNA) where: Base-Base interactions energy: -658.741 where: short stacking energy: -256.546 Base-Backbone interact. energy: 0.221 local terms energy: -304.502278 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1070.094783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.094783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.694783 (E_RNA) where: Base-Base interactions energy: -641.194 where: short stacking energy: -271.496 Base-Backbone interact. energy: -1.034 local terms energy: -278.467148 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1056.283217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.283217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.683217 (E_RNA) where: Base-Base interactions energy: -638.343 where: short stacking energy: -260.338 Base-Backbone interact. energy: -1.672 local terms energy: -268.667986 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -969.027149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.027149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.827149 (E_RNA) where: Base-Base interactions energy: -566.300 where: short stacking energy: -242.117 Base-Backbone interact. energy: -0.816 local terms energy: -250.711086 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -881.996507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.996507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.596507 (E_RNA) where: Base-Base interactions energy: -491.764 where: short stacking energy: -216.546 Base-Backbone interact. energy: 1.370 local terms energy: -242.202311 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -895.529611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.529611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.729611 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -202.696 Base-Backbone interact. energy: 1.748 local terms energy: -268.320479 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -868.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.630247 (E_RNA) where: Base-Base interactions energy: -498.309 where: short stacking energy: -203.162 Base-Backbone interact. energy: -1.135 local terms energy: -227.185464 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -865.344184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.344184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.944184 (E_RNA) where: Base-Base interactions energy: -489.477 where: short stacking energy: -195.584 Base-Backbone interact. energy: -1.528 local terms energy: -224.939355 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: -149.400 (S_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: 377 Temperature: 1.300000 Total energy: -813.880051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.880051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.880051 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.199 local terms energy: -235.783801 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: -135.000 (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: 377 Temperature: 1.350000 Total energy: -803.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.677870 (E_RNA) where: Base-Base interactions energy: -456.544 where: short stacking energy: -199.343 Base-Backbone interact. energy: -1.506 local terms energy: -197.627545 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1105.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.898691 (E_RNA) where: Base-Base interactions energy: -666.711 where: short stacking energy: -259.667 Base-Backbone interact. energy: -1.377 local terms energy: -285.811143 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1068.760821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.760821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.960821 (E_RNA) where: Base-Base interactions energy: -633.018 where: short stacking energy: -271.307 Base-Backbone interact. energy: -0.529 local terms energy: -289.413347 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1029.434318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.434318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.834318 (E_RNA) where: Base-Base interactions energy: -602.705 where: short stacking energy: -232.018 Base-Backbone interact. energy: -2.087 local terms energy: -277.041840 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -985.444561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.444561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.644561 (E_RNA) where: Base-Base interactions energy: -581.701 where: short stacking energy: -234.517 Base-Backbone interact. energy: -0.256 local terms energy: -257.687708 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -934.650473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.650473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.450473 (E_RNA) where: Base-Base interactions energy: -522.337 where: short stacking energy: -210.368 Base-Backbone interact. energy: -0.397 local terms energy: -260.717144 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -876.699022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.699022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.899022 (E_RNA) where: Base-Base interactions energy: -473.257 where: short stacking energy: -216.630 Base-Backbone interact. energy: -0.637 local terms energy: -257.005356 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: -145.800 (S_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: 378 Temperature: 1.200000 Total energy: -867.084677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.684677 (E_RNA) where: Base-Base interactions energy: -491.662 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.801 local terms energy: -225.221702 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -850.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.259004 (E_RNA) where: Base-Base interactions energy: -476.796 where: short stacking energy: -206.818 Base-Backbone interact. energy: -2.878 local terms energy: -223.585293 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: -147.600 (S_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: 378 Temperature: 1.300000 Total energy: -784.312743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.312743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.912743 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -172.688 Base-Backbone interact. energy: 0.481 local terms energy: -214.100679 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: -149.400 (S_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: 378 Temperature: 1.350000 Total energy: -768.807455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.807455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.207455 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -162.499 Base-Backbone interact. energy: 0.663 local terms energy: -196.177360 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1106.841859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.841859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.441859 (E_RNA) where: Base-Base interactions energy: -666.677 where: short stacking energy: -261.957 Base-Backbone interact. energy: -2.091 local terms energy: -288.673768 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -81.822 Dist. restrs. and SS energy: -149.400 (S_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: -1068.026352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.026352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.026352 (E_RNA) where: Base-Base interactions energy: -635.373 where: short stacking energy: -268.427 Base-Backbone interact. energy: 1.286 local terms energy: -289.939328 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -81.296 Dist. restrs. and SS energy: -144.000 (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: 379 Temperature: 1.000000 Total energy: -1029.041715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.041715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.641715 (E_RNA) where: Base-Base interactions energy: -596.887 where: short stacking energy: -253.291 Base-Backbone interact. energy: 1.192 local terms energy: -283.945989 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -76.219 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1012.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.735149 (E_RNA) where: Base-Base interactions energy: -563.882 where: short stacking energy: -240.486 Base-Backbone interact. energy: -0.371 local terms energy: -300.481470 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -911.362447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.362447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.562447 (E_RNA) where: Base-Base interactions energy: -491.845 where: short stacking energy: -216.893 Base-Backbone interact. energy: -0.186 local terms energy: -273.531214 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -884.767033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.767033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.567033 (E_RNA) where: Base-Base interactions energy: -491.536 where: short stacking energy: -220.697 Base-Backbone interact. energy: -0.234 local terms energy: -241.797563 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -850.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.837954 (E_RNA) where: Base-Base interactions energy: -462.636 where: short stacking energy: -198.327 Base-Backbone interact. energy: 3.029 local terms energy: -241.230592 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -835.230884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.230884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.230884 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -189.739 Base-Backbone interact. energy: 1.162 local terms energy: -237.011866 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: -144.000 (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: 379 Temperature: 1.300000 Total energy: -811.496061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.496061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.096061 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -189.139 Base-Backbone interact. energy: 4.657 local terms energy: -225.773714 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: -149.400 (S_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: 379 Temperature: 1.350000 Total energy: -823.596934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.796934 (E_RNA) where: Base-Base interactions energy: -461.582 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.956 local terms energy: -224.258848 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1106.661497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.661497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.461497 (E_RNA) where: Base-Base interactions energy: -650.465 where: short stacking energy: -277.124 Base-Backbone interact. energy: 1.562 local terms energy: -306.559097 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1074.114339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.114339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.514339 (E_RNA) where: Base-Base interactions energy: -639.935 where: short stacking energy: -253.376 Base-Backbone interact. energy: -1.078 local terms energy: -285.500952 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -76.723 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1049.823912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.823912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.423912 (E_RNA) where: Base-Base interactions energy: -622.629 where: short stacking energy: -260.763 Base-Backbone interact. energy: -1.287 local terms energy: -276.507466 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1044.695199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.695199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.495199 (E_RNA) where: Base-Base interactions energy: -596.675 where: short stacking energy: -249.233 Base-Backbone interact. energy: -1.497 local terms energy: -295.322483 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -915.389887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.389887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.189887 (E_RNA) where: Base-Base interactions energy: -492.293 where: short stacking energy: -223.310 Base-Backbone interact. energy: -1.148 local terms energy: -270.748849 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -891.300928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.300928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.500928 (E_RNA) where: Base-Base interactions energy: -496.925 where: short stacking energy: -206.520 Base-Backbone interact. energy: -1.596 local terms energy: -246.979726 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -145.800 (S_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: 380 Temperature: 1.200000 Total energy: -857.731549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.731549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.531549 (E_RNA) where: Base-Base interactions energy: -470.702 where: short stacking energy: -208.027 Base-Backbone interact. energy: -0.550 local terms energy: -235.279764 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -825.685236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.685236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.885236 (E_RNA) where: Base-Base interactions energy: -451.100 where: short stacking energy: -198.979 Base-Backbone interact. energy: -0.605 local terms energy: -228.180479 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: -145.800 (S_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: 380 Temperature: 1.300000 Total energy: -814.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.433130 (E_RNA) where: Base-Base interactions energy: -456.664 where: short stacking energy: -192.625 Base-Backbone interact. energy: -1.212 local terms energy: -210.556938 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: -145.800 (S_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: 380 Temperature: 1.350000 Total energy: -809.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.267037 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -188.167 Base-Backbone interact. energy: -1.003 local terms energy: -211.890891 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1108.922443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.922443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.522443 (E_RNA) where: Base-Base interactions energy: -646.818 where: short stacking energy: -285.561 Base-Backbone interact. energy: -0.487 local terms energy: -312.216721 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -84.678 Dist. restrs. and SS energy: -149.400 (S_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: 381 Temperature: 0.950000 Total energy: -1098.579819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.579819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.179819 (E_RNA) where: Base-Base interactions energy: -638.890 where: short stacking energy: -272.148 Base-Backbone interact. energy: -0.513 local terms energy: -309.776919 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -87.647 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1027.019565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.019565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.619565 (E_RNA) where: Base-Base interactions energy: -585.226 where: short stacking energy: -244.150 Base-Backbone interact. energy: -1.559 local terms energy: -290.835334 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -75.679 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1023.694652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.694652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.094652 (E_RNA) where: Base-Base interactions energy: -598.341 where: short stacking energy: -251.857 Base-Backbone interact. energy: -1.771 local terms energy: -275.982935 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -920.971370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.971370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.171370 (E_RNA) where: Base-Base interactions energy: -516.714 where: short stacking energy: -243.200 Base-Backbone interact. energy: -2.106 local terms energy: -256.351958 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -897.429475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.429475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.829475 (E_RNA) where: Base-Base interactions energy: -508.396 where: short stacking energy: -236.359 Base-Backbone interact. energy: -1.211 local terms energy: -240.222533 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: -147.600 (S_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: 381 Temperature: 1.200000 Total energy: -842.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.617871 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -193.570 Base-Backbone interact. energy: -1.001 local terms energy: -243.620363 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -827.404674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.404674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.004674 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -189.127 Base-Backbone interact. energy: 0.709 local terms energy: -217.939271 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: -149.400 (S_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: 381 Temperature: 1.300000 Total energy: -813.470359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.470359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.070359 (E_RNA) where: Base-Base interactions energy: -449.978 where: short stacking energy: -187.574 Base-Backbone interact. energy: -0.542 local terms energy: -213.550726 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -149.400 (S_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: 381 Temperature: 1.350000 Total energy: -805.598959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.598959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.198959 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -179.674 Base-Backbone interact. energy: -1.294 local terms energy: -210.751540 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1129.265169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.265169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.065169 (E_RNA) where: Base-Base interactions energy: -676.602 where: short stacking energy: -285.592 Base-Backbone interact. energy: -2.514 local terms energy: -298.948933 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1072.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.829792 (E_RNA) where: Base-Base interactions energy: -639.691 where: short stacking energy: -260.703 Base-Backbone interact. energy: -2.519 local terms energy: -280.620656 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -83.209 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1020.877903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.877903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.477903 (E_RNA) where: Base-Base interactions energy: -607.402 where: short stacking energy: -242.121 Base-Backbone interact. energy: -1.210 local terms energy: -262.865831 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1022.160161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.160161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.360161 (E_RNA) where: Base-Base interactions energy: -604.266 where: short stacking energy: -252.527 Base-Backbone interact. energy: -0.308 local terms energy: -271.786805 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -952.371081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.371081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.971081 (E_RNA) where: Base-Base interactions energy: -536.305 where: short stacking energy: -226.611 Base-Backbone interact. energy: 0.459 local terms energy: -267.125585 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -70.117 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -888.226056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.226056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.826056 (E_RNA) where: Base-Base interactions energy: -489.284 where: short stacking energy: -204.864 Base-Backbone interact. energy: -1.922 local terms energy: -247.620041 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -892.675209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.675209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.875209 (E_RNA) where: Base-Base interactions energy: -507.696 where: short stacking energy: -206.082 Base-Backbone interact. energy: -0.184 local terms energy: -238.995384 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -839.559645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.559645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.559645 (E_RNA) where: Base-Base interactions energy: -464.863 where: short stacking energy: -192.816 Base-Backbone interact. energy: -1.645 local terms energy: -229.051292 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: -144.000 (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: 382 Temperature: 1.300000 Total energy: -832.248875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.248875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.848875 (E_RNA) where: Base-Base interactions energy: -450.248 where: short stacking energy: -187.355 Base-Backbone interact. energy: 2.632 local terms energy: -235.233223 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: -149.400 (S_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: 382 Temperature: 1.350000 Total energy: -803.734284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.734284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.334284 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -188.847 Base-Backbone interact. energy: 0.255 local terms energy: -206.980338 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1126.949052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.949052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.749052 (E_RNA) where: Base-Base interactions energy: -671.336 where: short stacking energy: -272.047 Base-Backbone interact. energy: -0.990 local terms energy: -303.423026 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1072.957811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.957811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.757811 (E_RNA) where: Base-Base interactions energy: -638.074 where: short stacking energy: -257.845 Base-Backbone interact. energy: -1.067 local terms energy: -282.616818 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: -151.200 (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: 383 Temperature: 1.000000 Total energy: -1053.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.576559 (E_RNA) where: Base-Base interactions energy: -606.628 where: short stacking energy: -255.457 Base-Backbone interact. energy: 0.799 local terms energy: -298.748261 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1041.413532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.413532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.013532 (E_RNA) where: Base-Base interactions energy: -619.227 where: short stacking energy: -250.872 Base-Backbone interact. energy: -0.241 local terms energy: -272.545238 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -941.557571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.557571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.757571 (E_RNA) where: Base-Base interactions energy: -522.767 where: short stacking energy: -201.199 Base-Backbone interact. energy: -0.547 local terms energy: -272.444300 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -899.592866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.592866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.992866 (E_RNA) where: Base-Base interactions energy: -499.453 where: short stacking energy: -205.310 Base-Backbone interact. energy: -0.984 local terms energy: -251.555870 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: -147.600 (S_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: 383 Temperature: 1.200000 Total energy: -851.313897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.313897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.713897 (E_RNA) where: Base-Base interactions energy: -466.486 where: short stacking energy: -197.963 Base-Backbone interact. energy: -0.731 local terms energy: -236.496769 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -830.363996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.363996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.763996 (E_RNA) where: Base-Base interactions energy: -465.906 where: short stacking energy: -192.768 Base-Backbone interact. energy: 0.449 local terms energy: -217.306872 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: -147.600 (S_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: 383 Temperature: 1.300000 Total energy: -802.570035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.570035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.970035 (E_RNA) where: Base-Base interactions energy: -450.410 where: short stacking energy: -180.401 Base-Backbone interact. energy: -0.716 local terms energy: -203.844384 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: -147.600 (S_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: 383 Temperature: 1.350000 Total energy: -807.139550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.139550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.739550 (E_RNA) where: Base-Base interactions energy: -453.046 where: short stacking energy: -188.233 Base-Backbone interact. energy: 1.144 local terms energy: -205.837514 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1118.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.492696 (E_RNA) where: Base-Base interactions energy: -661.653 where: short stacking energy: -260.475 Base-Backbone interact. energy: -0.389 local terms energy: -307.450085 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -76.884 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1063.425042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.425042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.225042 (E_RNA) where: Base-Base interactions energy: -628.192 where: short stacking energy: -263.754 Base-Backbone interact. energy: -1.047 local terms energy: -282.986164 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -151.200 (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: 384 Temperature: 1.000000 Total energy: -1036.989300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.989300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.389300 (E_RNA) where: Base-Base interactions energy: -616.248 where: short stacking energy: -263.097 Base-Backbone interact. energy: -1.111 local terms energy: -272.030380 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1033.081223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.081223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.481223 (E_RNA) where: Base-Base interactions energy: -604.118 where: short stacking energy: -265.336 Base-Backbone interact. energy: -3.688 local terms energy: -277.675852 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -942.795199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.795199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.395199 (E_RNA) where: Base-Base interactions energy: -543.098 where: short stacking energy: -228.790 Base-Backbone interact. energy: -0.813 local terms energy: -249.484508 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -930.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.462935 (E_RNA) where: Base-Base interactions energy: -530.285 where: short stacking energy: -220.881 Base-Backbone interact. energy: -0.388 local terms energy: -251.790444 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: -147.600 (S_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: 384 Temperature: 1.200000 Total energy: -845.178346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.178346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.178346 (E_RNA) where: Base-Base interactions energy: -481.278 where: short stacking energy: -200.347 Base-Backbone interact. energy: -0.767 local terms energy: -219.133107 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: -144.000 (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: 384 Temperature: 1.250000 Total energy: -827.523886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.523886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.123886 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -190.926 Base-Backbone interact. energy: 3.287 local terms energy: -228.584895 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: -149.400 (S_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: 384 Temperature: 1.300000 Total energy: -822.850225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.850225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.050225 (E_RNA) where: Base-Base interactions energy: -464.698 where: short stacking energy: -192.497 Base-Backbone interact. energy: 3.077 local terms energy: -215.429574 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: -145.800 (S_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: -795.411236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.411236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.211236 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.483 local terms energy: -222.632098 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1126.391885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.391885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.791885 (E_RNA) where: Base-Base interactions energy: -673.719 where: short stacking energy: -268.927 Base-Backbone interact. energy: -2.631 local terms energy: -302.442290 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1080.912119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.912119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.312119 (E_RNA) where: Base-Base interactions energy: -634.007 where: short stacking energy: -265.965 Base-Backbone interact. energy: 0.489 local terms energy: -299.794274 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: -147.600 (S_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: -1033.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.151579 (E_RNA) where: Base-Base interactions energy: -604.106 where: short stacking energy: -257.380 Base-Backbone interact. energy: -1.353 local terms energy: -278.692410 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1041.291406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.291406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.491406 (E_RNA) where: Base-Base interactions energy: -618.320 where: short stacking energy: -265.131 Base-Backbone interact. energy: -1.409 local terms energy: -275.763297 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: -145.800 (S_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: 385 Temperature: 1.100000 Total energy: -958.679314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.679314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.279314 (E_RNA) where: Base-Base interactions energy: -561.437 where: short stacking energy: -246.597 Base-Backbone interact. energy: -0.801 local terms energy: -247.041145 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -898.996151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.996151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.196151 (E_RNA) where: Base-Base interactions energy: -498.048 where: short stacking energy: -207.883 Base-Backbone interact. energy: -1.087 local terms energy: -254.060766 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -145.800 (S_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: 385 Temperature: 1.200000 Total energy: -846.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.133150 (E_RNA) where: Base-Base interactions energy: -456.751 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.664 local terms energy: -237.717854 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -831.623024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.623024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.223024 (E_RNA) where: Base-Base interactions energy: -454.465 where: short stacking energy: -196.733 Base-Backbone interact. energy: -0.059 local terms energy: -227.698323 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: -149.400 (S_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: 385 Temperature: 1.300000 Total energy: -809.808025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.808025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.208025 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -189.771 Base-Backbone interact. energy: -1.244 local terms energy: -218.466527 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -147.600 (S_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: -784.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.627111 (E_RNA) where: Base-Base interactions energy: -452.973 where: short stacking energy: -188.111 Base-Backbone interact. energy: -0.566 local terms energy: -192.088432 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1072.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.341259 (E_RNA) where: Base-Base interactions energy: -633.380 where: short stacking energy: -272.220 Base-Backbone interact. energy: -0.391 local terms energy: -291.569752 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -81.252 Dist. restrs. and SS energy: -147.600 (S_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: -1118.549236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.549236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.349236 (E_RNA) where: Base-Base interactions energy: -665.926 where: short stacking energy: -272.644 Base-Backbone interact. energy: -0.967 local terms energy: -300.456049 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1052.229124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.229124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.029124 (E_RNA) where: Base-Base interactions energy: -615.318 where: short stacking energy: -254.776 Base-Backbone interact. energy: -2.906 local terms energy: -282.805827 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -78.091 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1022.201192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.201192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.001192 (E_RNA) where: Base-Base interactions energy: -600.623 where: short stacking energy: -236.433 Base-Backbone interact. energy: 3.127 local terms energy: -273.505656 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -921.646923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.646923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.246923 (E_RNA) where: Base-Base interactions energy: -514.399 where: short stacking energy: -202.861 Base-Backbone interact. energy: -0.382 local terms energy: -257.466203 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -933.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.488062 (E_RNA) where: Base-Base interactions energy: -530.504 where: short stacking energy: -216.559 Base-Backbone interact. energy: -0.851 local terms energy: -251.132700 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -860.033167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.033167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.433167 (E_RNA) where: Base-Base interactions energy: -471.724 where: short stacking energy: -208.183 Base-Backbone interact. energy: -0.355 local terms energy: -240.354803 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: -147.600 (S_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: 386 Temperature: 1.250000 Total energy: -830.929603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.929603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.929603 (E_RNA) where: Base-Base interactions energy: -474.425 where: short stacking energy: -196.900 Base-Backbone interact. energy: -0.836 local terms energy: -211.668224 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: -144.000 (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: 386 Temperature: 1.300000 Total energy: -824.775435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.775435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.575435 (E_RNA) where: Base-Base interactions energy: -468.667 where: short stacking energy: -208.607 Base-Backbone interact. energy: 0.574 local terms energy: -205.482484 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: -151.200 (S_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: -760.997616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.997616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.597616 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.789 local terms energy: -206.926616 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1095.178647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.178647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.978647 (E_RNA) where: Base-Base interactions energy: -650.642 where: short stacking energy: -266.171 Base-Backbone interact. energy: -2.535 local terms energy: -290.801377 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: -151.200 (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: 387 Temperature: 0.950000 Total energy: -1103.400946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.400946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.200946 (E_RNA) where: Base-Base interactions energy: -669.851 where: short stacking energy: -268.383 Base-Backbone interact. energy: -1.852 local terms energy: -280.497775 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1041.874514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.874514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.674514 (E_RNA) where: Base-Base interactions energy: -606.537 where: short stacking energy: -245.093 Base-Backbone interact. energy: 2.717 local terms energy: -286.854866 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1002.280674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.280674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.280674 (E_RNA) where: Base-Base interactions energy: -580.504 where: short stacking energy: -234.199 Base-Backbone interact. energy: -1.350 local terms energy: -276.426114 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: -144.000 (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: 387 Temperature: 1.100000 Total energy: -912.067032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.067032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.467032 (E_RNA) where: Base-Base interactions energy: -508.354 where: short stacking energy: -219.070 Base-Backbone interact. energy: -1.621 local terms energy: -254.491625 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -875.640250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.640250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.240250 (E_RNA) where: Base-Base interactions energy: -489.977 where: short stacking energy: -209.069 Base-Backbone interact. energy: -0.655 local terms energy: -235.608467 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -861.062395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.062395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.862395 (E_RNA) where: Base-Base interactions energy: -471.560 where: short stacking energy: -215.390 Base-Backbone interact. energy: -0.667 local terms energy: -237.635298 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -855.720129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.720129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.320129 (E_RNA) where: Base-Base interactions energy: -485.141 where: short stacking energy: -199.417 Base-Backbone interact. energy: -3.070 local terms energy: -218.109192 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: -149.400 (S_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: 387 Temperature: 1.300000 Total energy: -840.515604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.515604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.315604 (E_RNA) where: Base-Base interactions energy: -468.225 where: short stacking energy: -201.398 Base-Backbone interact. energy: 0.280 local terms energy: -221.371534 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: -151.200 (S_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: -786.373196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.373196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373196 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -176.001 Base-Backbone interact. energy: 1.528 local terms energy: -221.462620 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: -144.000 (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: 388 Temperature: 0.900000 Total energy: -1125.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.359372 (E_RNA) where: Base-Base interactions energy: -681.255 where: short stacking energy: -275.811 Base-Backbone interact. energy: -0.495 local terms energy: -297.609618 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1075.579934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.579934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.179934 (E_RNA) where: Base-Base interactions energy: -638.204 where: short stacking energy: -264.003 Base-Backbone interact. energy: -1.057 local terms energy: -286.919286 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1014.975895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.975895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.375895 (E_RNA) where: Base-Base interactions energy: -591.560 where: short stacking energy: -252.960 Base-Backbone interact. energy: -0.465 local terms energy: -275.350771 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1016.352427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.352427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.752427 (E_RNA) where: Base-Base interactions energy: -598.799 where: short stacking energy: -245.220 Base-Backbone interact. energy: -0.448 local terms energy: -269.505193 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -910.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.953932 (E_RNA) where: Base-Base interactions energy: -492.947 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.240 local terms energy: -267.766874 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -913.787134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.787134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.387134 (E_RNA) where: Base-Base interactions energy: -508.057 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.682 local terms energy: -255.648203 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -853.484125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.484125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.684125 (E_RNA) where: Base-Base interactions energy: -477.023 where: short stacking energy: -215.558 Base-Backbone interact. energy: -0.455 local terms energy: -230.205959 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -850.557987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.357987 (E_RNA) where: Base-Base interactions energy: -477.837 where: short stacking energy: -203.593 Base-Backbone interact. energy: 0.217 local terms energy: -230.737667 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -787.383991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.383991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.783991 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -180.664 Base-Backbone interact. energy: -0.597 local terms energy: -215.370519 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -138.600 (S_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: 388 Temperature: 1.350000 Total energy: -788.992255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.992255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.792255 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -191.888 Base-Backbone interact. energy: -1.579 local terms energy: -203.639125 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1109.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.318847 (E_RNA) where: Base-Base interactions energy: -657.613 where: short stacking energy: -265.177 Base-Backbone interact. energy: -1.212 local terms energy: -301.493967 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1085.175996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.175996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.575996 (E_RNA) where: Base-Base interactions energy: -630.945 where: short stacking energy: -270.867 Base-Backbone interact. energy: -2.153 local terms energy: -304.478063 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: -147.600 (S_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: -998.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.278610 (E_RNA) where: Base-Base interactions energy: -583.180 where: short stacking energy: -252.557 Base-Backbone interact. energy: -0.507 local terms energy: -265.591506 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1021.224929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.224929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.624929 (E_RNA) where: Base-Base interactions energy: -599.447 where: short stacking energy: -249.799 Base-Backbone interact. energy: -1.795 local terms energy: -272.382597 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -898.155148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.155148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.955148 (E_RNA) where: Base-Base interactions energy: -482.229 where: short stacking energy: -203.901 Base-Backbone interact. energy: 0.297 local terms energy: -265.023321 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -934.141225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.141225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.341225 (E_RNA) where: Base-Base interactions energy: -535.636 where: short stacking energy: -234.084 Base-Backbone interact. energy: -0.821 local terms energy: -251.884226 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: -145.800 (S_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: 389 Temperature: 1.200000 Total energy: -855.792674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.792674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.192674 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -190.245 Base-Backbone interact. energy: -1.301 local terms energy: -240.147425 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: -147.600 (S_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: 389 Temperature: 1.250000 Total energy: -855.741143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.741143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.741143 (E_RNA) where: Base-Base interactions energy: -480.959 where: short stacking energy: -212.874 Base-Backbone interact. energy: -1.042 local terms energy: -229.740761 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: -144.000 (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: 389 Temperature: 1.300000 Total energy: -819.573633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.573633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773633 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -197.439 Base-Backbone interact. energy: -0.459 local terms energy: -227.753358 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -145.800 (S_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: 389 Temperature: 1.350000 Total energy: -770.283844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.283844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.883844 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.671 local terms energy: -208.524072 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1106.197246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.197246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.997246 (E_RNA) where: Base-Base interactions energy: -652.798 where: short stacking energy: -270.569 Base-Backbone interact. energy: 0.106 local terms energy: -302.304777 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: -151.200 (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: 390 Temperature: 0.950000 Total energy: -1082.283148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.283148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.883148 (E_RNA) where: Base-Base interactions energy: -640.920 where: short stacking energy: -271.252 Base-Backbone interact. energy: 1.487 local terms energy: -293.449789 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1055.443233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.443233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.243233 (E_RNA) where: Base-Base interactions energy: -634.824 where: short stacking energy: -264.125 Base-Backbone interact. energy: -0.813 local terms energy: -268.606765 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -929.890753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.890753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.290753 (E_RNA) where: Base-Base interactions energy: -522.664 where: short stacking energy: -218.949 Base-Backbone interact. energy: 4.840 local terms energy: -264.467200 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -898.681009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.681009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.281009 (E_RNA) where: Base-Base interactions energy: -499.516 where: short stacking energy: -211.347 Base-Backbone interact. energy: -0.498 local terms energy: -249.266889 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -912.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.459179 (E_RNA) where: Base-Base interactions energy: -494.260 where: short stacking energy: -223.171 Base-Backbone interact. energy: -0.346 local terms energy: -268.853467 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -838.980395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.980395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.780395 (E_RNA) where: Base-Base interactions energy: -447.735 where: short stacking energy: -194.061 Base-Backbone interact. energy: 1.370 local terms energy: -241.415014 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -851.250328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.250328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.650328 (E_RNA) where: Base-Base interactions energy: -458.526 where: short stacking energy: -190.865 Base-Backbone interact. energy: -0.685 local terms energy: -244.439605 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: -147.600 (S_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: 390 Temperature: 1.300000 Total energy: -817.266870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.266870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.466870 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -183.183 Base-Backbone interact. energy: 0.087 local terms energy: -243.457387 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: -145.800 (S_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: 390 Temperature: 1.350000 Total energy: -774.014072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.014072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.414072 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -160.956 Base-Backbone interact. energy: 0.178 local terms energy: -210.352590 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1107.116293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.116293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.916293 (E_RNA) where: Base-Base interactions energy: -649.123 where: short stacking energy: -267.903 Base-Backbone interact. energy: -0.748 local terms energy: -306.045623 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: -151.200 (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: 391 Temperature: 0.950000 Total energy: -1121.731488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.731488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.331488 (E_RNA) where: Base-Base interactions energy: -665.728 where: short stacking energy: -264.572 Base-Backbone interact. energy: -1.293 local terms energy: -305.310683 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1065.086584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.086584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.686584 (E_RNA) where: Base-Base interactions energy: -635.667 where: short stacking energy: -266.573 Base-Backbone interact. energy: -1.054 local terms energy: -278.964992 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -78.776 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -964.185185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.185185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.585185 (E_RNA) where: Base-Base interactions energy: -544.580 where: short stacking energy: -236.932 Base-Backbone interact. energy: 0.343 local terms energy: -272.348261 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -908.227642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.227642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.627642 (E_RNA) where: Base-Base interactions energy: -505.249 where: short stacking energy: -199.940 Base-Backbone interact. energy: 0.773 local terms energy: -256.151904 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -906.207737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.207737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.407737 (E_RNA) where: Base-Base interactions energy: -500.732 where: short stacking energy: -234.260 Base-Backbone interact. energy: -0.622 local terms energy: -259.053921 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -857.205425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.205425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.605425 (E_RNA) where: Base-Base interactions energy: -468.032 where: short stacking energy: -212.958 Base-Backbone interact. energy: -0.126 local terms energy: -241.447755 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: -147.600 (S_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: 391 Temperature: 1.250000 Total energy: -882.683052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.683052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.283052 (E_RNA) where: Base-Base interactions energy: -512.133 where: short stacking energy: -208.659 Base-Backbone interact. energy: -1.453 local terms energy: -219.696966 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: -149.400 (S_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: 391 Temperature: 1.300000 Total energy: -812.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.712715 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -186.123 Base-Backbone interact. energy: 0.720 local terms energy: -240.193049 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: -145.800 (S_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: 391 Temperature: 1.350000 Total energy: -770.902125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.902125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.702125 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -167.655 Base-Backbone interact. energy: -1.286 local terms energy: -193.184382 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1110.526917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.526917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.126917 (E_RNA) where: Base-Base interactions energy: -667.872 where: short stacking energy: -276.136 Base-Backbone interact. energy: -1.047 local terms energy: -292.207779 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: -149.400 (S_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: 392 Temperature: 0.950000 Total energy: -1104.218614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.218614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.618614 (E_RNA) where: Base-Base interactions energy: -653.556 where: short stacking energy: -261.949 Base-Backbone interact. energy: -1.753 local terms energy: -301.309418 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -87.091 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1053.966148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.966148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.566148 (E_RNA) where: Base-Base interactions energy: -620.039 where: short stacking energy: -255.491 Base-Backbone interact. energy: 0.211 local terms energy: -284.737263 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: -149.400 (S_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: 392 Temperature: 1.050000 Total energy: -963.216988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.216988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.816988 (E_RNA) where: Base-Base interactions energy: -541.582 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.662 local terms energy: -271.573250 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -908.767829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.767829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.967829 (E_RNA) where: Base-Base interactions energy: -508.498 where: short stacking energy: -221.747 Base-Backbone interact. energy: -0.682 local terms energy: -253.786868 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -904.212955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.212955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.012955 (E_RNA) where: Base-Base interactions energy: -509.791 where: short stacking energy: -218.890 Base-Backbone interact. energy: -1.026 local terms energy: -242.195995 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -900.568815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.568815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.168815 (E_RNA) where: Base-Base interactions energy: -520.659 where: short stacking energy: -219.418 Base-Backbone interact. energy: 0.671 local terms energy: -231.180981 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -837.307615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.307615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.707615 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -184.753 Base-Backbone interact. energy: -1.877 local terms energy: -236.026698 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: -147.600 (S_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: 392 Temperature: 1.300000 Total energy: -798.195149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.195149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.195149 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -181.379 Base-Backbone interact. energy: -1.698 local terms energy: -221.570361 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: -144.000 (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: 392 Temperature: 1.350000 Total energy: -800.676447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.676447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.476447 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -177.465 Base-Backbone interact. energy: -0.456 local terms energy: -217.293424 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1103.560132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.560132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.160132 (E_RNA) where: Base-Base interactions energy: -658.490 where: short stacking energy: -280.586 Base-Backbone interact. energy: -0.437 local terms energy: -295.233354 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1108.371376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.371376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.571376 (E_RNA) where: Base-Base interactions energy: -667.035 where: short stacking energy: -270.324 Base-Backbone interact. energy: -2.454 local terms energy: -293.082858 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1083.780651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.780651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.380651 (E_RNA) where: Base-Base interactions energy: -635.724 where: short stacking energy: -265.400 Base-Backbone interact. energy: -0.786 local terms energy: -297.870771 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: -149.400 (S_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: -999.112987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.112987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.512987 (E_RNA) where: Base-Base interactions energy: -571.868 where: short stacking energy: -236.716 Base-Backbone interact. energy: -0.277 local terms energy: -279.368082 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: -147.600 (S_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: 393 Temperature: 1.100000 Total energy: -923.329947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.329947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.929947 (E_RNA) where: Base-Base interactions energy: -535.402 where: short stacking energy: -218.356 Base-Backbone interact. energy: -1.618 local terms energy: -236.909980 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -948.060656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.060656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.460656 (E_RNA) where: Base-Base interactions energy: -534.630 where: short stacking energy: -232.742 Base-Backbone interact. energy: -0.953 local terms energy: -264.877767 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -886.082373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.082373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.682373 (E_RNA) where: Base-Base interactions energy: -497.554 where: short stacking energy: -187.232 Base-Backbone interact. energy: -0.417 local terms energy: -238.710713 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -839.761797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.761797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.361797 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -173.800 Base-Backbone interact. energy: -2.004 local terms energy: -233.204533 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: -149.400 (S_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: 393 Temperature: 1.300000 Total energy: -828.827169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.827169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.027169 (E_RNA) where: Base-Base interactions energy: -467.304 where: short stacking energy: -203.348 Base-Backbone interact. energy: -0.735 local terms energy: -214.988618 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: -145.800 (S_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: 393 Temperature: 1.350000 Total energy: -784.748465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.748465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.748465 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.801 local terms energy: -202.440337 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -144.000 (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: 394 Temperature: 0.900000 Total energy: -1142.682077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.682077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.282077 (E_RNA) where: Base-Base interactions energy: -689.248 where: short stacking energy: -272.360 Base-Backbone interact. energy: -1.033 local terms energy: -303.000273 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -81.537 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1090.421923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.421923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.221923 (E_RNA) where: Base-Base interactions energy: -634.283 where: short stacking energy: -271.031 Base-Backbone interact. energy: -1.042 local terms energy: -303.897154 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -82.779 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1084.865154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.865154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.265154 (E_RNA) where: Base-Base interactions energy: -647.940 where: short stacking energy: -262.722 Base-Backbone interact. energy: -0.328 local terms energy: -288.996415 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1013.202051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.202051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.602051 (E_RNA) where: Base-Base interactions energy: -576.951 where: short stacking energy: -255.466 Base-Backbone interact. energy: -0.481 local terms energy: -288.170796 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -68.576 Dist. restrs. and SS energy: -147.600 (S_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: 394 Temperature: 1.100000 Total energy: -953.619168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.619168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.219168 (E_RNA) where: Base-Base interactions energy: -544.964 where: short stacking energy: -222.451 Base-Backbone interact. energy: 0.595 local terms energy: -259.850657 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -899.799764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.799764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.799764 (E_RNA) where: Base-Base interactions energy: -528.965 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.513 local terms energy: -226.321377 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: -144.000 (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: 394 Temperature: 1.200000 Total energy: -906.833072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.833072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.433072 (E_RNA) where: Base-Base interactions energy: -503.338 where: short stacking energy: -215.302 Base-Backbone interact. energy: -1.563 local terms energy: -252.532063 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -856.375700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.375700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.775700 (E_RNA) where: Base-Base interactions energy: -476.663 where: short stacking energy: -202.078 Base-Backbone interact. energy: -0.089 local terms energy: -232.023686 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: -147.600 (S_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: 394 Temperature: 1.300000 Total energy: -804.447168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.447168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.847168 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -186.860 Base-Backbone interact. energy: -1.354 local terms energy: -203.988858 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: -147.600 (S_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: 394 Temperature: 1.350000 Total energy: -802.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.624834 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -183.087 Base-Backbone interact. energy: -0.136 local terms energy: -214.598192 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1123.131805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.131805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.931805 (E_RNA) where: Base-Base interactions energy: -664.316 where: short stacking energy: -270.194 Base-Backbone interact. energy: -0.795 local terms energy: -306.820532 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1088.003322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.003322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.803322 (E_RNA) where: Base-Base interactions energy: -654.812 where: short stacking energy: -273.922 Base-Backbone interact. energy: -1.834 local terms energy: -280.156416 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -75.498 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1060.795272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.795272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.195272 (E_RNA) where: Base-Base interactions energy: -630.022 where: short stacking energy: -262.914 Base-Backbone interact. energy: -0.197 local terms energy: -282.975928 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1037.742585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.742585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.542585 (E_RNA) where: Base-Base interactions energy: -596.596 where: short stacking energy: -246.516 Base-Backbone interact. energy: -0.982 local terms energy: -288.963990 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -938.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.513902 (E_RNA) where: Base-Base interactions energy: -524.235 where: short stacking energy: -222.972 Base-Backbone interact. energy: 2.691 local terms energy: -267.969466 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -920.538394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.538394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.338394 (E_RNA) where: Base-Base interactions energy: -514.427 where: short stacking energy: -218.940 Base-Backbone interact. energy: -0.386 local terms energy: -254.524721 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -840.177179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.177179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.977179 (E_RNA) where: Base-Base interactions energy: -452.643 where: short stacking energy: -191.139 Base-Backbone interact. energy: -0.380 local terms energy: -244.954359 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -817.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.825548 (E_RNA) where: Base-Base interactions energy: -457.738 where: short stacking energy: -186.258 Base-Backbone interact. energy: -0.905 local terms energy: -215.182576 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: -144.000 (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: 395 Temperature: 1.300000 Total energy: -796.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.499737 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.704 local terms energy: -215.559495 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: -142.200 (S_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: 395 Temperature: 1.350000 Total energy: -825.514509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.514509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.114509 (E_RNA) where: Base-Base interactions energy: -454.513 where: short stacking energy: -195.104 Base-Backbone interact. energy: -0.646 local terms energy: -220.954932 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1095.115220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.115220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.515220 (E_RNA) where: Base-Base interactions energy: -635.214 where: short stacking energy: -279.337 Base-Backbone interact. energy: 1.191 local terms energy: -313.492095 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -83.017 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1095.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.640832 (E_RNA) where: Base-Base interactions energy: -670.880 where: short stacking energy: -270.583 Base-Backbone interact. energy: -0.093 local terms energy: -276.667606 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1065.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.732142 (E_RNA) where: Base-Base interactions energy: -638.136 where: short stacking energy: -257.988 Base-Backbone interact. energy: 0.230 local terms energy: -277.825397 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -149.400 (S_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: 396 Temperature: 1.050000 Total energy: -1005.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.757760 (E_RNA) where: Base-Base interactions energy: -569.783 where: short stacking energy: -237.440 Base-Backbone interact. energy: -0.785 local terms energy: -287.189851 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: -147.600 (S_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: 396 Temperature: 1.100000 Total energy: -926.104898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.104898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.304898 (E_RNA) where: Base-Base interactions energy: -517.802 where: short stacking energy: -229.038 Base-Backbone interact. energy: -1.444 local terms energy: -261.058859 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -925.569896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.569896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.569896 (E_RNA) where: Base-Base interactions energy: -526.834 where: short stacking energy: -219.072 Base-Backbone interact. energy: -0.443 local terms energy: -254.293144 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: -144.000 (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: 396 Temperature: 1.200000 Total energy: -837.443722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.443722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.843722 (E_RNA) where: Base-Base interactions energy: -463.634 where: short stacking energy: -197.647 Base-Backbone interact. energy: -0.355 local terms energy: -225.854552 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -808.619916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.619916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.419916 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -172.317 Base-Backbone interact. energy: 3.297 local terms energy: -232.458929 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -836.182390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.182390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.582390 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.552 local terms energy: -239.175917 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: -147.600 (S_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: 396 Temperature: 1.350000 Total energy: -783.077699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.077699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.677699 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.027 local terms energy: -206.913585 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1098.279389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.279389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.079389 (E_RNA) where: Base-Base interactions energy: -631.021 where: short stacking energy: -282.774 Base-Backbone interact. energy: -1.184 local terms energy: -314.874811 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: -151.200 (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: 397 Temperature: 0.950000 Total energy: -1105.151890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.151890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.951890 (E_RNA) where: Base-Base interactions energy: -664.032 where: short stacking energy: -262.047 Base-Backbone interact. energy: -0.404 local terms energy: -289.515514 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1033.131287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.731287 (E_RNA) where: Base-Base interactions energy: -607.224 where: short stacking energy: -243.536 Base-Backbone interact. energy: -0.481 local terms energy: -276.026530 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: -149.400 (S_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: 397 Temperature: 1.050000 Total energy: -1034.338310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.338310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.938310 (E_RNA) where: Base-Base interactions energy: -598.192 where: short stacking energy: -260.542 Base-Backbone interact. energy: -0.144 local terms energy: -286.601586 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -921.451595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.651595 (E_RNA) where: Base-Base interactions energy: -527.565 where: short stacking energy: -214.707 Base-Backbone interact. energy: 0.438 local terms energy: -248.524803 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -905.749543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.749543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.349543 (E_RNA) where: Base-Base interactions energy: -509.783 where: short stacking energy: -217.020 Base-Backbone interact. energy: 1.413 local terms energy: -247.979919 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -860.587147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.587147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.387147 (E_RNA) where: Base-Base interactions energy: -464.412 where: short stacking energy: -205.334 Base-Backbone interact. energy: -0.005 local terms energy: -244.969536 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -849.878514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.878514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.278514 (E_RNA) where: Base-Base interactions energy: -485.142 where: short stacking energy: -189.707 Base-Backbone interact. energy: -0.389 local terms energy: -216.747677 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: -147.600 (S_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: 397 Temperature: 1.300000 Total energy: -833.190042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.190042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.790042 (E_RNA) where: Base-Base interactions energy: -450.826 where: short stacking energy: -182.637 Base-Backbone interact. energy: 1.234 local terms energy: -234.197542 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: -149.400 (S_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: 397 Temperature: 1.350000 Total energy: -779.062061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.062061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.262061 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -169.803 Base-Backbone interact. energy: 0.853 local terms energy: -210.516660 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1116.443466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.443466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.243466 (E_RNA) where: Base-Base interactions energy: -663.889 where: short stacking energy: -265.729 Base-Backbone interact. energy: -2.113 local terms energy: -299.241199 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1068.706460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.706460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.506460 (E_RNA) where: Base-Base interactions energy: -629.328 where: short stacking energy: -265.157 Base-Backbone interact. energy: -0.378 local terms energy: -287.800471 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: -151.200 (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: 398 Temperature: 1.000000 Total energy: -1017.960426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.960426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.560426 (E_RNA) where: Base-Base interactions energy: -592.402 where: short stacking energy: -250.912 Base-Backbone interact. energy: 0.788 local terms energy: -276.945972 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -983.935771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.935771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.535771 (E_RNA) where: Base-Base interactions energy: -568.576 where: short stacking energy: -217.685 Base-Backbone interact. energy: -0.816 local terms energy: -265.143411 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -937.189531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.189531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.789531 (E_RNA) where: Base-Base interactions energy: -520.758 where: short stacking energy: -215.010 Base-Backbone interact. energy: -1.665 local terms energy: -265.367312 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -899.079125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.079125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.679125 (E_RNA) where: Base-Base interactions energy: -526.910 where: short stacking energy: -205.900 Base-Backbone interact. energy: -0.269 local terms energy: -222.500155 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -860.480497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.480497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.280497 (E_RNA) where: Base-Base interactions energy: -465.383 where: short stacking energy: -200.170 Base-Backbone interact. energy: -1.695 local terms energy: -242.202008 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -814.315795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.315795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.115795 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -175.719 Base-Backbone interact. energy: 2.801 local terms energy: -220.428335 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -836.002023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.002023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.802023 (E_RNA) where: Base-Base interactions energy: -457.691 where: short stacking energy: -206.513 Base-Backbone interact. energy: -0.895 local terms energy: -226.215663 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: -151.200 (S_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: 398 Temperature: 1.350000 Total energy: -790.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.901848 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.461 local terms energy: -210.721016 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1136.154350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.154350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.754350 (E_RNA) where: Base-Base interactions energy: -679.637 where: short stacking energy: -271.878 Base-Backbone interact. energy: -0.643 local terms energy: -306.474126 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1065.673286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.673286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.473286 (E_RNA) where: Base-Base interactions energy: -613.258 where: short stacking energy: -272.781 Base-Backbone interact. energy: -0.464 local terms energy: -300.751252 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -84.580 Dist. restrs. and SS energy: -151.200 (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: -1007.862648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.862648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.662648 (E_RNA) where: Base-Base interactions energy: -582.010 where: short stacking energy: -250.774 Base-Backbone interact. energy: -1.287 local terms energy: -273.365808 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -981.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.203651 (E_RNA) where: Base-Base interactions energy: -546.740 where: short stacking energy: -229.957 Base-Backbone interact. energy: -0.731 local terms energy: -282.732038 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -936.521500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.521500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.121500 (E_RNA) where: Base-Base interactions energy: -551.886 where: short stacking energy: -221.389 Base-Backbone interact. energy: 2.539 local terms energy: -237.774001 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -936.344288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.344288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.144288 (E_RNA) where: Base-Base interactions energy: -547.570 where: short stacking energy: -227.361 Base-Backbone interact. energy: 2.554 local terms energy: -240.127994 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -841.666952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.666952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.266952 (E_RNA) where: Base-Base interactions energy: -466.605 where: short stacking energy: -198.994 Base-Backbone interact. energy: -1.154 local terms energy: -224.507137 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -822.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.176527 (E_RNA) where: Base-Base interactions energy: -461.492 where: short stacking energy: -190.298 Base-Backbone interact. energy: -1.610 local terms energy: -214.073737 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: -145.800 (S_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: 399 Temperature: 1.300000 Total energy: -819.663005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.663005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.263005 (E_RNA) where: Base-Base interactions energy: -455.578 where: short stacking energy: -202.789 Base-Backbone interact. energy: 5.441 local terms energy: -220.125916 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: -149.400 (S_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: 399 Temperature: 1.350000 Total energy: -798.605821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.605821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.605821 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -184.911 Base-Backbone interact. energy: -2.258 local terms energy: -208.562732 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -144.000 (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: 400 Temperature: 0.900000 Total energy: -1133.588665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.588665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.788665 (E_RNA) where: Base-Base interactions energy: -686.439 where: short stacking energy: -269.513 Base-Backbone interact. energy: -1.326 local terms energy: -300.024365 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1085.255230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.255230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.855230 (E_RNA) where: Base-Base interactions energy: -635.357 where: short stacking energy: -277.718 Base-Backbone interact. energy: -0.472 local terms energy: -300.026364 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1003.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.008785 (E_RNA) where: Base-Base interactions energy: -573.379 where: short stacking energy: -237.257 Base-Backbone interact. energy: -1.216 local terms energy: -279.414100 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -986.204197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.204197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.604197 (E_RNA) where: Base-Base interactions energy: -559.597 where: short stacking energy: -245.825 Base-Backbone interact. energy: -0.669 local terms energy: -278.338202 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: -147.600 (S_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: 400 Temperature: 1.100000 Total energy: -950.713071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.713071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.513071 (E_RNA) where: Base-Base interactions energy: -552.293 where: short stacking energy: -238.324 Base-Backbone interact. energy: 0.205 local terms energy: -247.425844 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -949.909148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.909148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.509148 (E_RNA) where: Base-Base interactions energy: -534.941 where: short stacking energy: -221.086 Base-Backbone interact. energy: -0.495 local terms energy: -265.072720 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -854.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.906303 (E_RNA) where: Base-Base interactions energy: -462.148 where: short stacking energy: -183.849 Base-Backbone interact. energy: 2.190 local terms energy: -246.948060 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: -147.600 (S_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: 400 Temperature: 1.250000 Total energy: -845.979203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.979203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.579203 (E_RNA) where: Base-Base interactions energy: -468.480 where: short stacking energy: -188.851 Base-Backbone interact. energy: -0.784 local terms energy: -227.314417 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: -149.400 (S_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: 400 Temperature: 1.300000 Total energy: -836.431078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.431078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.231078 (E_RNA) where: Base-Base interactions energy: -467.122 where: short stacking energy: -199.903 Base-Backbone interact. energy: 0.475 local terms energy: -227.583317 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: -142.200 (S_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: 400 Temperature: 1.350000 Total energy: -791.354012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.354012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.954012 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -176.869 Base-Backbone interact. energy: -1.508 local terms energy: -198.919792 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1145.354409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.354409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.154409 (E_RNA) where: Base-Base interactions energy: -711.427 where: short stacking energy: -283.299 Base-Backbone interact. energy: -0.633 local terms energy: -282.094098 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1063.978208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.978208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.578208 (E_RNA) where: Base-Base interactions energy: -616.180 where: short stacking energy: -259.552 Base-Backbone interact. energy: -0.287 local terms energy: -298.111019 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1024.131285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.131285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.931285 (E_RNA) where: Base-Base interactions energy: -597.807 where: short stacking energy: -262.101 Base-Backbone interact. energy: -2.251 local terms energy: -272.873694 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -948.825714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.825714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.425714 (E_RNA) where: Base-Base interactions energy: -544.634 where: short stacking energy: -222.057 Base-Backbone interact. energy: -1.222 local terms energy: -253.568824 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -963.072539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.072539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.472539 (E_RNA) where: Base-Base interactions energy: -544.394 where: short stacking energy: -246.312 Base-Backbone interact. energy: 0.677 local terms energy: -271.755711 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -885.257966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.257966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.857966 (E_RNA) where: Base-Base interactions energy: -491.255 where: short stacking energy: -193.239 Base-Backbone interact. energy: 0.457 local terms energy: -245.059823 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -866.835128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.835128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.435128 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -187.351 Base-Backbone interact. energy: -1.247 local terms energy: -243.344995 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -834.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.183077 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -187.911 Base-Backbone interact. energy: -1.838 local terms energy: -219.135405 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: -145.800 (S_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: 401 Temperature: 1.300000 Total energy: -803.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.014447 (E_RNA) where: Base-Base interactions energy: -452.134 where: short stacking energy: -196.037 Base-Backbone interact. energy: -1.120 local terms energy: -198.760839 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -151.200 (S_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: 401 Temperature: 1.350000 Total energy: -755.846795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.846795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646795 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -170.172 Base-Backbone interact. energy: -1.576 local terms energy: -182.034297 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1135.904744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.904744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.504744 (E_RNA) where: Base-Base interactions energy: -677.079 where: short stacking energy: -269.416 Base-Backbone interact. energy: 0.433 local terms energy: -309.858613 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1090.630733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.630733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.030733 (E_RNA) where: Base-Base interactions energy: -641.507 where: short stacking energy: -282.744 Base-Backbone interact. energy: -0.716 local terms energy: -300.807994 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1011.429565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.429565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.629565 (E_RNA) where: Base-Base interactions energy: -593.132 where: short stacking energy: -238.956 Base-Backbone interact. energy: -0.610 local terms energy: -271.888133 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -986.291906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.291906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.691906 (E_RNA) where: Base-Base interactions energy: -550.973 where: short stacking energy: -248.228 Base-Backbone interact. energy: 1.901 local terms energy: -289.619587 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: -147.600 (S_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: 402 Temperature: 1.100000 Total energy: -904.038143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.038143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.438143 (E_RNA) where: Base-Base interactions energy: -493.163 where: short stacking energy: -217.936 Base-Backbone interact. energy: -0.641 local terms energy: -262.633450 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -912.372896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.372896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.572896 (E_RNA) where: Base-Base interactions energy: -535.341 where: short stacking energy: -218.856 Base-Backbone interact. energy: -0.489 local terms energy: -230.743095 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -850.398540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.398540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.998540 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -196.192 Base-Backbone interact. energy: 1.376 local terms energy: -234.617879 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -839.802123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.202123 (E_RNA) where: Base-Base interactions energy: -459.728 where: short stacking energy: -201.172 Base-Backbone interact. energy: 0.845 local terms energy: -233.319612 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: -147.600 (S_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: 402 Temperature: 1.300000 Total energy: -782.975307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.975307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575307 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -167.123 Base-Backbone interact. energy: -1.110 local terms energy: -202.404838 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: -149.400 (S_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: 402 Temperature: 1.350000 Total energy: -776.073327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.073327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.873327 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -185.450 Base-Backbone interact. energy: 0.466 local terms energy: -214.754954 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1138.214994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.214994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.614994 (E_RNA) where: Base-Base interactions energy: -679.696 where: short stacking energy: -281.615 Base-Backbone interact. energy: -0.879 local terms energy: -310.039929 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1076.524728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.524728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.324728 (E_RNA) where: Base-Base interactions energy: -628.950 where: short stacking energy: -266.840 Base-Backbone interact. energy: -1.091 local terms energy: -295.282943 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: -151.200 (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: 403 Temperature: 1.000000 Total energy: -1016.875437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.875437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.275437 (E_RNA) where: Base-Base interactions energy: -585.174 where: short stacking energy: -242.306 Base-Backbone interact. energy: -1.258 local terms energy: -282.843170 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -972.651605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.651605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.851605 (E_RNA) where: Base-Base interactions energy: -564.254 where: short stacking energy: -237.027 Base-Backbone interact. energy: -0.416 local terms energy: -262.181979 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: -145.800 (S_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: 403 Temperature: 1.100000 Total energy: -908.215248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.215248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.615248 (E_RNA) where: Base-Base interactions energy: -499.337 where: short stacking energy: -220.998 Base-Backbone interact. energy: -0.468 local terms energy: -260.810175 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -897.246371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.246371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.646371 (E_RNA) where: Base-Base interactions energy: -479.593 where: short stacking energy: -214.640 Base-Backbone interact. energy: 1.727 local terms energy: -271.780214 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. 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: -866.116806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.116806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.116806 (E_RNA) where: Base-Base interactions energy: -491.320 where: short stacking energy: -214.897 Base-Backbone interact. energy: 2.484 local terms energy: -233.281107 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: -144.000 (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: 403 Temperature: 1.250000 Total energy: -843.089262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.089262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.889262 (E_RNA) where: Base-Base interactions energy: -471.897 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.020 local terms energy: -228.972704 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -784.700834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.700834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.100834 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -175.717 Base-Backbone interact. energy: 1.040 local terms energy: -200.500283 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: -147.600 (S_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: 403 Temperature: 1.350000 Total energy: -789.963531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.963531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.763531 (E_RNA) where: Base-Base interactions energy: -449.263 where: short stacking energy: -181.281 Base-Backbone interact. energy: 0.729 local terms energy: -199.228862 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1140.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.966744 (E_RNA) where: Base-Base interactions energy: -675.134 where: short stacking energy: -272.009 Base-Backbone interact. energy: -0.654 local terms energy: -313.178761 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -83.592 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1072.001925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.001925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.601925 (E_RNA) where: Base-Base interactions energy: -618.425 where: short stacking energy: -284.206 Base-Backbone interact. energy: -0.681 local terms energy: -303.495790 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -82.901 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1015.572009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.572009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.372009 (E_RNA) where: Base-Base interactions energy: -586.016 where: short stacking energy: -245.197 Base-Backbone interact. energy: -1.590 local terms energy: -276.766062 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -999.603821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.603821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.203821 (E_RNA) where: Base-Base interactions energy: -575.958 where: short stacking energy: -235.454 Base-Backbone interact. energy: 0.143 local terms energy: -274.388614 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -933.408852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.408852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.808852 (E_RNA) where: Base-Base interactions energy: -524.179 where: short stacking energy: -224.393 Base-Backbone interact. energy: -1.267 local terms energy: -260.363554 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -895.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.425497 (E_RNA) where: Base-Base interactions energy: -513.474 where: short stacking energy: -232.044 Base-Backbone interact. energy: -0.914 local terms energy: -232.037147 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -877.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.827544 (E_RNA) where: Base-Base interactions energy: -490.562 where: short stacking energy: -206.285 Base-Backbone interact. energy: -1.298 local terms energy: -233.967725 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -840.169229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.169229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.569229 (E_RNA) where: Base-Base interactions energy: -454.632 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.637 local terms energy: -237.299681 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: -147.600 (S_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: 404 Temperature: 1.300000 Total energy: -811.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.506259 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -185.642 Base-Backbone interact. energy: 1.123 local terms energy: -225.175643 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -145.800 (S_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: 404 Temperature: 1.350000 Total energy: -768.825308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.825308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.025308 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -180.552 Base-Backbone interact. energy: -1.073 local terms energy: -182.030811 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1127.015690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.015690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.815690 (E_RNA) where: Base-Base interactions energy: -680.373 where: short stacking energy: -281.571 Base-Backbone interact. energy: -1.700 local terms energy: -293.742394 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1066.896249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.896249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.696249 (E_RNA) where: Base-Base interactions energy: -618.693 where: short stacking energy: -275.108 Base-Backbone interact. energy: 2.234 local terms energy: -299.237331 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -85.455 Dist. restrs. and SS energy: -151.200 (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: 405 Temperature: 1.000000 Total energy: -1028.602721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.602721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.802721 (E_RNA) where: Base-Base interactions energy: -595.539 where: short stacking energy: -260.657 Base-Backbone interact. energy: -1.388 local terms energy: -285.875545 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -983.447294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.447294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.847294 (E_RNA) where: Base-Base interactions energy: -565.625 where: short stacking energy: -248.652 Base-Backbone interact. energy: -0.761 local terms energy: -269.461352 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: -147.600 (S_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: 405 Temperature: 1.100000 Total energy: -958.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.360292 (E_RNA) where: Base-Base interactions energy: -525.142 where: short stacking energy: -242.766 Base-Backbone interact. energy: 0.276 local terms energy: -282.494113 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -78.632 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -893.058554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.058554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.058554 (E_RNA) where: Base-Base interactions energy: -511.957 where: short stacking energy: -210.974 Base-Backbone interact. energy: -0.888 local terms energy: -236.213628 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: -144.000 (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: 405 Temperature: 1.200000 Total energy: -871.522279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.522279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.922279 (E_RNA) where: Base-Base interactions energy: -471.475 where: short stacking energy: -200.917 Base-Backbone interact. energy: -0.694 local terms energy: -260.753797 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: -138.600 (S_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: 405 Temperature: 1.250000 Total energy: -824.104196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.104196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.504196 (E_RNA) where: Base-Base interactions energy: -447.155 where: short stacking energy: -192.614 Base-Backbone interact. energy: 0.390 local terms energy: -229.739189 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: -147.600 (S_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: 405 Temperature: 1.300000 Total energy: -793.677034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.677034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.277034 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -166.630 Base-Backbone interact. energy: 2.620 local terms energy: -221.914741 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: -149.400 (S_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: 405 Temperature: 1.350000 Total energy: -765.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.501192 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -177.929 Base-Backbone interact. energy: 0.533 local terms energy: -194.672223 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1125.278629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.278629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.078629 (E_RNA) where: Base-Base interactions energy: -663.149 where: short stacking energy: -279.354 Base-Backbone interact. energy: 3.842 local terms energy: -314.772109 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -79.418 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1091.242930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.242930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.642930 (E_RNA) where: Base-Base interactions energy: -627.462 where: short stacking energy: -276.838 Base-Backbone interact. energy: -1.275 local terms energy: -314.906258 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1012.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.258935 (E_RNA) where: Base-Base interactions energy: -583.962 where: short stacking energy: -237.779 Base-Backbone interact. energy: -0.522 local terms energy: -278.775294 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: -149.400 (S_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: 406 Temperature: 1.050000 Total energy: -978.312215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.312215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.912215 (E_RNA) where: Base-Base interactions energy: -567.823 where: short stacking energy: -239.783 Base-Backbone interact. energy: -2.888 local terms energy: -258.201123 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -932.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.197741 (E_RNA) where: Base-Base interactions energy: -519.915 where: short stacking energy: -214.010 Base-Backbone interact. energy: -0.208 local terms energy: -263.074527 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -925.986806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.986806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.986806 (E_RNA) where: Base-Base interactions energy: -535.555 where: short stacking energy: -225.477 Base-Backbone interact. energy: -1.357 local terms energy: -245.075314 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: -144.000 (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: 406 Temperature: 1.200000 Total energy: -837.875725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.875725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.475725 (E_RNA) where: Base-Base interactions energy: -460.740 where: short stacking energy: -180.078 Base-Backbone interact. energy: -2.395 local terms energy: -225.340961 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -837.340582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.340582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.940582 (E_RNA) where: Base-Base interactions energy: -451.417 where: short stacking energy: -197.828 Base-Backbone interact. energy: -2.351 local terms energy: -234.172723 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: -149.400 (S_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: 406 Temperature: 1.300000 Total energy: -819.323401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.323401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.723401 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -173.352 Base-Backbone interact. energy: 1.058 local terms energy: -237.496110 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: -147.600 (S_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: 406 Temperature: 1.350000 Total energy: -788.108505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.108505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.108505 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -179.414 Base-Backbone interact. energy: -0.269 local terms energy: -209.740727 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: -144.000 (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: 407 Temperature: 0.900000 Total energy: -1122.689550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.689550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.289550 (E_RNA) where: Base-Base interactions energy: -678.721 where: short stacking energy: -279.928 Base-Backbone interact. energy: -0.695 local terms energy: -293.873061 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1081.305523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.305523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.105523 (E_RNA) where: Base-Base interactions energy: -621.519 where: short stacking energy: -274.200 Base-Backbone interact. energy: -0.422 local terms energy: -308.164929 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -83.286 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1026.524941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.524941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.324941 (E_RNA) where: Base-Base interactions energy: -601.706 where: short stacking energy: -258.465 Base-Backbone interact. energy: -0.570 local terms energy: -273.048873 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -985.006109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.006109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.806109 (E_RNA) where: Base-Base interactions energy: -565.601 where: short stacking energy: -248.460 Base-Backbone interact. energy: 0.623 local terms energy: -268.827997 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -902.891742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.891742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.491742 (E_RNA) where: Base-Base interactions energy: -482.543 where: short stacking energy: -205.263 Base-Backbone interact. energy: 1.926 local terms energy: -272.874102 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -934.697599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.697599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.497599 (E_RNA) where: Base-Base interactions energy: -531.463 where: short stacking energy: -200.617 Base-Backbone interact. energy: 0.690 local terms energy: -252.724676 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -884.209686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.209686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.609686 (E_RNA) where: Base-Base interactions energy: -505.581 where: short stacking energy: -214.034 Base-Backbone interact. energy: -1.170 local terms energy: -229.858810 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: -147.600 (S_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: 407 Temperature: 1.250000 Total energy: -847.306346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.306346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.306346 (E_RNA) where: Base-Base interactions energy: -476.859 where: short stacking energy: -208.885 Base-Backbone interact. energy: 2.121 local terms energy: -228.568556 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: -144.000 (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: 407 Temperature: 1.300000 Total energy: -824.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.471640 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -190.590 Base-Backbone interact. energy: -0.513 local terms energy: -230.986348 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: -144.000 (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: 407 Temperature: 1.350000 Total energy: -789.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.085766 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -168.662 Base-Backbone interact. energy: 4.734 local terms energy: -215.336622 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1125.958284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.958284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.758284 (E_RNA) where: Base-Base interactions energy: -677.251 where: short stacking energy: -273.160 Base-Backbone interact. energy: 0.958 local terms energy: -298.465381 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -83.106 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1074.094938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.094938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.694938 (E_RNA) where: Base-Base interactions energy: -624.847 where: short stacking energy: -267.244 Base-Backbone interact. energy: -1.688 local terms energy: -298.159975 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1022.612230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.412230 (E_RNA) where: Base-Base interactions energy: -586.043 where: short stacking energy: -254.299 Base-Backbone interact. energy: -0.785 local terms energy: -284.583928 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -81.372 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -991.094707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.094707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.494707 (E_RNA) where: Base-Base interactions energy: -564.976 where: short stacking energy: -242.546 Base-Backbone interact. energy: -1.708 local terms energy: -276.810205 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: -147.600 (S_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: 408 Temperature: 1.100000 Total energy: -916.383967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.383967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.983967 (E_RNA) where: Base-Base interactions energy: -520.201 where: short stacking energy: -215.164 Base-Backbone interact. energy: -0.525 local terms energy: -246.257549 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -903.171526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.171526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.771526 (E_RNA) where: Base-Base interactions energy: -496.261 where: short stacking energy: -210.831 Base-Backbone interact. energy: -0.149 local terms energy: -257.361201 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -873.151975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.151975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.951975 (E_RNA) where: Base-Base interactions energy: -494.972 where: short stacking energy: -204.214 Base-Backbone interact. energy: 0.329 local terms energy: -227.309150 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -863.176266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.176266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.176266 (E_RNA) where: Base-Base interactions energy: -475.345 where: short stacking energy: -199.563 Base-Backbone interact. energy: -0.678 local terms energy: -243.153418 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: -144.000 (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: 408 Temperature: 1.300000 Total energy: -795.510117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.510117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.310117 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.072 local terms energy: -200.461277 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: -151.200 (S_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: 408 Temperature: 1.350000 Total energy: -796.301433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.501433 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -191.370 Base-Backbone interact. energy: 0.479 local terms energy: -205.411614 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1129.803454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.603454 (E_RNA) where: Base-Base interactions energy: -679.054 where: short stacking energy: -268.961 Base-Backbone interact. energy: 3.424 local terms energy: -302.974208 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -83.475 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1091.645244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.645244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.845244 (E_RNA) where: Base-Base interactions energy: -630.192 where: short stacking energy: -269.439 Base-Backbone interact. energy: -3.427 local terms energy: -312.226297 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -86.954 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1040.424750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.424750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.224750 (E_RNA) where: Base-Base interactions energy: -589.565 where: short stacking energy: -248.713 Base-Backbone interact. energy: -0.486 local terms energy: -299.173359 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: -151.200 (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: 409 Temperature: 1.050000 Total energy: -957.414262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.414262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.614262 (E_RNA) where: Base-Base interactions energy: -536.648 where: short stacking energy: -234.218 Base-Backbone interact. energy: -0.768 local terms energy: -274.198266 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -976.373626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.373626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.973626 (E_RNA) where: Base-Base interactions energy: -551.650 where: short stacking energy: -225.260 Base-Backbone interact. energy: -2.002 local terms energy: -273.321103 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -923.146174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.146174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.946174 (E_RNA) where: Base-Base interactions energy: -525.413 where: short stacking energy: -227.831 Base-Backbone interact. energy: -0.543 local terms energy: -245.990291 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -879.739858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.739858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.339858 (E_RNA) where: Base-Base interactions energy: -499.715 where: short stacking energy: -189.025 Base-Backbone interact. energy: -1.890 local terms energy: -228.733940 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -832.189598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.189598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.589598 (E_RNA) where: Base-Base interactions energy: -466.950 where: short stacking energy: -195.003 Base-Backbone interact. energy: 3.064 local terms energy: -220.704061 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -147.600 (S_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: 409 Temperature: 1.300000 Total energy: -846.826747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.826747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.026747 (E_RNA) where: Base-Base interactions energy: -463.342 where: short stacking energy: -184.185 Base-Backbone interact. energy: -1.060 local terms energy: -236.625690 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -145.800 (S_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: 409 Temperature: 1.350000 Total energy: -779.821658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.821658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.421658 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -184.500 Base-Backbone interact. energy: -1.469 local terms energy: -202.298445 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1102.768272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.768272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.568272 (E_RNA) where: Base-Base interactions energy: -641.396 where: short stacking energy: -267.597 Base-Backbone interact. energy: -0.909 local terms energy: -309.263085 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: -151.200 (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: 410 Temperature: 0.950000 Total energy: -1098.530387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.530387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.130387 (E_RNA) where: Base-Base interactions energy: -661.097 where: short stacking energy: -280.483 Base-Backbone interact. energy: -0.788 local terms energy: -287.245083 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -84.173 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1038.636653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.636653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.236653 (E_RNA) where: Base-Base interactions energy: -615.150 where: short stacking energy: -252.169 Base-Backbone interact. energy: -1.325 local terms energy: -272.761219 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: -149.400 (S_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: 410 Temperature: 1.050000 Total energy: -964.623078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.623078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423078 (E_RNA) where: Base-Base interactions energy: -540.989 where: short stacking energy: -255.293 Base-Backbone interact. energy: 0.085 local terms energy: -272.519272 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -968.898799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.898799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.098799 (E_RNA) where: Base-Base interactions energy: -551.922 where: short stacking energy: -236.778 Base-Backbone interact. energy: -1.252 local terms energy: -269.924478 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -925.227484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.227484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.027484 (E_RNA) where: Base-Base interactions energy: -520.554 where: short stacking energy: -214.684 Base-Backbone interact. energy: -0.722 local terms energy: -252.750654 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -872.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.147528 (E_RNA) where: Base-Base interactions energy: -489.369 where: short stacking energy: -222.949 Base-Backbone interact. energy: 0.074 local terms energy: -242.852765 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -857.725003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.725003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.325003 (E_RNA) where: Base-Base interactions energy: -480.737 where: short stacking energy: -209.849 Base-Backbone interact. energy: -0.746 local terms energy: -226.841591 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: -149.400 (S_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: 410 Temperature: 1.300000 Total energy: -803.693679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.693679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.093679 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -190.013 Base-Backbone interact. energy: 0.222 local terms energy: -237.685808 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: -138.600 (S_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: 410 Temperature: 1.350000 Total energy: -787.195331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.195331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.195331 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -179.160 Base-Backbone interact. energy: -3.220 local terms energy: -221.031737 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -144.000 (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: 411 Temperature: 0.900000 Total energy: -1098.290181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.290181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.890181 (E_RNA) where: Base-Base interactions energy: -629.658 where: short stacking energy: -269.909 Base-Backbone interact. energy: 0.544 local terms energy: -319.775963 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: -149.400 (S_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: 411 Temperature: 0.950000 Total energy: -1108.416557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.416557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.216557 (E_RNA) where: Base-Base interactions energy: -671.968 where: short stacking energy: -257.909 Base-Backbone interact. energy: -1.681 local terms energy: -283.567690 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -88.742 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1061.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.791747 (E_RNA) where: Base-Base interactions energy: -623.253 where: short stacking energy: -246.131 Base-Backbone interact. energy: -1.174 local terms energy: -287.364701 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: -149.400 (S_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: -998.388732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.388732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.588732 (E_RNA) where: Base-Base interactions energy: -569.181 where: short stacking energy: -251.439 Base-Backbone interact. energy: 0.271 local terms energy: -283.678429 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -145.800 (S_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: 411 Temperature: 1.100000 Total energy: -970.287151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.287151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.687151 (E_RNA) where: Base-Base interactions energy: -535.220 where: short stacking energy: -228.961 Base-Backbone interact. energy: -0.623 local terms energy: -286.844584 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -917.632862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.632862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.432862 (E_RNA) where: Base-Base interactions energy: -517.157 where: short stacking energy: -208.956 Base-Backbone interact. energy: 0.188 local terms energy: -249.464225 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -862.512321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.512321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.312321 (E_RNA) where: Base-Base interactions energy: -460.742 where: short stacking energy: -186.361 Base-Backbone interact. energy: -0.874 local terms energy: -249.696544 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -864.309635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.309635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.509635 (E_RNA) where: Base-Base interactions energy: -488.051 where: short stacking energy: -212.080 Base-Backbone interact. energy: -0.144 local terms energy: -230.314876 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: -145.800 (S_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: 411 Temperature: 1.300000 Total energy: -806.869542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.869542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.269542 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.931 local terms energy: -223.746570 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: -147.600 (S_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: 411 Temperature: 1.350000 Total energy: -788.224101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.224101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.624101 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -175.623 Base-Backbone interact. energy: 0.957 local terms energy: -213.076381 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1125.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.156189 (E_RNA) where: Base-Base interactions energy: -671.893 where: short stacking energy: -274.498 Base-Backbone interact. energy: -1.361 local terms energy: -300.902004 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -82.100 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1078.489006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.489006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.889006 (E_RNA) where: Base-Base interactions energy: -628.665 where: short stacking energy: -286.563 Base-Backbone interact. energy: -0.289 local terms energy: -301.935260 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1073.617617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.417617 (E_RNA) where: Base-Base interactions energy: -621.152 where: short stacking energy: -244.771 Base-Backbone interact. energy: -0.451 local terms energy: -300.814403 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -80.094 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1008.411700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.411700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.011700 (E_RNA) where: Base-Base interactions energy: -566.463 where: short stacking energy: -242.297 Base-Backbone interact. energy: -1.770 local terms energy: -290.778092 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -957.525256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.525256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.125256 (E_RNA) where: Base-Base interactions energy: -542.952 where: short stacking energy: -236.578 Base-Backbone interact. energy: -0.983 local terms energy: -264.190497 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -900.608531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.608531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.808531 (E_RNA) where: Base-Base interactions energy: -525.790 where: short stacking energy: -232.212 Base-Backbone interact. energy: -0.139 local terms energy: -228.878916 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: -145.800 (S_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: 412 Temperature: 1.200000 Total energy: -871.797849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.797849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.597849 (E_RNA) where: Base-Base interactions energy: -463.575 where: short stacking energy: -185.593 Base-Backbone interact. energy: -0.788 local terms energy: -256.235057 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -831.707741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.707741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.307741 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.445 local terms energy: -235.650574 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: -149.400 (S_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: 412 Temperature: 1.300000 Total energy: -790.503197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.503197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.703197 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -166.241 Base-Backbone interact. energy: 1.813 local terms energy: -223.583896 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -145.800 (S_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: 412 Temperature: 1.350000 Total energy: -776.964306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.964306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.564306 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -171.634 Base-Backbone interact. energy: -1.135 local terms energy: -200.213425 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1115.362481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.362481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.962481 (E_RNA) where: Base-Base interactions energy: -677.122 where: short stacking energy: -256.826 Base-Backbone interact. energy: 0.864 local terms energy: -289.704359 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1075.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.978693 (E_RNA) where: Base-Base interactions energy: -640.638 where: short stacking energy: -283.438 Base-Backbone interact. energy: -0.282 local terms energy: -285.058336 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1066.759611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.759611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.559611 (E_RNA) where: Base-Base interactions energy: -635.385 where: short stacking energy: -241.126 Base-Backbone interact. energy: -1.941 local terms energy: -278.233111 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -999.226626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.826626 (E_RNA) where: Base-Base interactions energy: -568.120 where: short stacking energy: -252.840 Base-Backbone interact. energy: -0.504 local terms energy: -281.202558 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -947.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.765999 (E_RNA) where: Base-Base interactions energy: -537.096 where: short stacking energy: -233.189 Base-Backbone interact. energy: -1.089 local terms energy: -259.581746 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -877.187749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.787749 (E_RNA) where: Base-Base interactions energy: -470.003 where: short stacking energy: -207.568 Base-Backbone interact. energy: -0.769 local terms energy: -257.015691 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -850.975747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.975747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.375747 (E_RNA) where: Base-Base interactions energy: -469.106 where: short stacking energy: -204.337 Base-Backbone interact. energy: 1.941 local terms energy: -236.210547 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -825.532429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.532429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.532429 (E_RNA) where: Base-Base interactions energy: -459.596 where: short stacking energy: -207.041 Base-Backbone interact. energy: -0.688 local terms energy: -221.247601 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -144.000 (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: 413 Temperature: 1.300000 Total energy: -787.452558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.452558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.052558 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.235 local terms energy: -215.996343 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -149.400 (S_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: 413 Temperature: 1.350000 Total energy: -798.613562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.613562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.413562 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.174 local terms energy: -217.814865 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1118.527598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.527598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.127598 (E_RNA) where: Base-Base interactions energy: -663.511 where: short stacking energy: -263.436 Base-Backbone interact. energy: -2.596 local terms energy: -303.020714 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1059.089183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.089183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.889183 (E_RNA) where: Base-Base interactions energy: -615.117 where: short stacking energy: -268.648 Base-Backbone interact. energy: -0.306 local terms energy: -292.466286 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -78.303 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1066.313336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.313336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.113336 (E_RNA) where: Base-Base interactions energy: -625.521 where: short stacking energy: -253.062 Base-Backbone interact. energy: 0.574 local terms energy: -290.165685 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -63.595 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -988.269682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.269682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.469682 (E_RNA) where: Base-Base interactions energy: -562.260 where: short stacking energy: -244.844 Base-Backbone interact. energy: 1.787 local terms energy: -281.996659 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -944.587697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.587697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.387697 (E_RNA) where: Base-Base interactions energy: -537.846 where: short stacking energy: -238.554 Base-Backbone interact. energy: -0.617 local terms energy: -254.924458 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -889.166295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.166295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.966295 (E_RNA) where: Base-Base interactions energy: -509.299 where: short stacking energy: -219.005 Base-Backbone interact. energy: 5.010 local terms energy: -233.677014 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -850.439106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.439106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.239106 (E_RNA) where: Base-Base interactions energy: -477.373 where: short stacking energy: -190.098 Base-Backbone interact. energy: -1.001 local terms energy: -220.864738 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -826.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.457606 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -193.354 Base-Backbone interact. energy: -2.087 local terms energy: -236.634121 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: -149.400 (S_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: 414 Temperature: 1.300000 Total energy: -798.680279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.680279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.480279 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -163.399 Base-Backbone interact. energy: -1.030 local terms energy: -224.924066 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: -151.200 (S_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: 414 Temperature: 1.350000 Total energy: -767.710341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.710341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.110341 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -186.529 Base-Backbone interact. energy: -0.928 local terms energy: -201.837265 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1092.171237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.171237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.971237 (E_RNA) where: Base-Base interactions energy: -663.983 where: short stacking energy: -258.021 Base-Backbone interact. energy: -0.981 local terms energy: -276.007636 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1087.526855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.526855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.926855 (E_RNA) where: Base-Base interactions energy: -652.329 where: short stacking energy: -272.158 Base-Backbone interact. energy: -0.536 local terms energy: -287.062253 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1037.877974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.877974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.477974 (E_RNA) where: Base-Base interactions energy: -618.983 where: short stacking energy: -253.757 Base-Backbone interact. energy: -0.286 local terms energy: -269.209022 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -988.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.425526 (E_RNA) where: Base-Base interactions energy: -566.316 where: short stacking energy: -253.092 Base-Backbone interact. energy: -1.769 local terms energy: -269.340552 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -907.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.723973 (E_RNA) where: Base-Base interactions energy: -506.124 where: short stacking energy: -216.585 Base-Backbone interact. energy: -0.724 local terms energy: -250.876313 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -871.491082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.491082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.091082 (E_RNA) where: Base-Base interactions energy: -477.477 where: short stacking energy: -211.590 Base-Backbone interact. energy: 1.594 local terms energy: -246.207933 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -862.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.267139 (E_RNA) where: Base-Base interactions energy: -464.696 where: short stacking energy: -197.605 Base-Backbone interact. energy: -1.606 local terms energy: -248.965403 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -846.311289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.311289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.111289 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.098 local terms energy: -231.785627 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: -151.200 (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: 415 Temperature: 1.300000 Total energy: -814.884416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.884416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.884416 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -189.307 Base-Backbone interact. energy: -0.551 local terms energy: -230.334837 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -770.429136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.429136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.629136 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -165.533 Base-Backbone interact. energy: -1.270 local terms energy: -216.062948 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1096.412623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.412623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.212622 (E_RNA) where: Base-Base interactions energy: -671.724 where: short stacking energy: -257.913 Base-Backbone interact. energy: -1.708 local terms energy: -271.780620 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: -151.200 (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: 416 Temperature: 0.950000 Total energy: -1101.074405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.074405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.874405 (E_RNA) where: Base-Base interactions energy: -667.650 where: short stacking energy: -259.908 Base-Backbone interact. energy: -0.263 local terms energy: -281.961172 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -81.902 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1031.426299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.426299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.826299 (E_RNA) where: Base-Base interactions energy: -592.075 where: short stacking energy: -253.895 Base-Backbone interact. energy: -0.921 local terms energy: -290.831168 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -962.582946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.582946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.182946 (E_RNA) where: Base-Base interactions energy: -530.843 where: short stacking energy: -230.671 Base-Backbone interact. energy: 1.175 local terms energy: -283.514787 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -69.245 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -956.867378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.867378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.467378 (E_RNA) where: Base-Base interactions energy: -547.988 where: short stacking energy: -226.305 Base-Backbone interact. energy: 0.735 local terms energy: -260.214826 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -868.088591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.088591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.488591 (E_RNA) where: Base-Base interactions energy: -475.690 where: short stacking energy: -206.986 Base-Backbone interact. energy: -0.095 local terms energy: -244.703400 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: -147.600 (S_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: 416 Temperature: 1.200000 Total energy: -862.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.682854 (E_RNA) where: Base-Base interactions energy: -491.086 where: short stacking energy: -197.755 Base-Backbone interact. energy: -0.763 local terms energy: -220.834708 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -860.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.226041 (E_RNA) where: Base-Base interactions energy: -481.164 where: short stacking energy: -203.915 Base-Backbone interact. energy: -0.596 local terms energy: -227.465665 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: -151.200 (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: 416 Temperature: 1.300000 Total energy: -814.433455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.433455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.633455 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -201.317 Base-Backbone interact. energy: 1.866 local terms energy: -236.520773 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: -136.800 (S_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: 416 Temperature: 1.350000 Total energy: -771.776114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.776114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.176114 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -149.664 Base-Backbone interact. energy: 1.957 local terms energy: -200.618087 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1109.583080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.583080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.183080 (E_RNA) where: Base-Base interactions energy: -650.920 where: short stacking energy: -266.012 Base-Backbone interact. energy: -1.026 local terms energy: -308.237806 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: -149.400 (S_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: 417 Temperature: 0.950000 Total energy: -1104.268965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.468965 (E_RNA) where: Base-Base interactions energy: -664.578 where: short stacking energy: -261.751 Base-Backbone interact. energy: -0.294 local terms energy: -293.596267 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -76.697 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1014.320250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.320250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.920250 (E_RNA) where: Base-Base interactions energy: -588.811 where: short stacking energy: -243.534 Base-Backbone interact. energy: 3.273 local terms energy: -279.382501 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -972.875166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.875166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.675166 (E_RNA) where: Base-Base interactions energy: -566.672 where: short stacking energy: -229.378 Base-Backbone interact. energy: -1.278 local terms energy: -253.724254 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -915.518351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.518351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.518351 (E_RNA) where: Base-Base interactions energy: -507.605 where: short stacking energy: -224.123 Base-Backbone interact. energy: 1.718 local terms energy: -265.631175 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: -144.000 (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: 417 Temperature: 1.150000 Total energy: -850.974204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.974204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.974204 (E_RNA) where: Base-Base interactions energy: -457.851 where: short stacking energy: -201.386 Base-Backbone interact. energy: -0.198 local terms energy: -248.925790 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -144.000 (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: 417 Temperature: 1.200000 Total energy: -843.177266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.177266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.577266 (E_RNA) where: Base-Base interactions energy: -473.455 where: short stacking energy: -204.296 Base-Backbone interact. energy: 0.173 local terms energy: -222.294654 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -852.098202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.098202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.498202 (E_RNA) where: Base-Base interactions energy: -474.568 where: short stacking energy: -194.640 Base-Backbone interact. energy: -0.786 local terms energy: -229.144169 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -147.600 (S_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: 417 Temperature: 1.300000 Total energy: -769.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.585866 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.545 local terms energy: -225.634562 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -145.800 (S_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: 417 Temperature: 1.350000 Total energy: -777.810723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.810723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.810723 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -168.604 Base-Backbone interact. energy: -1.309 local terms energy: -212.654577 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: -144.000 (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: 418 Temperature: 0.900000 Total energy: -1098.528978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.528978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.128978 (E_RNA) where: Base-Base interactions energy: -651.029 where: short stacking energy: -280.912 Base-Backbone interact. energy: -0.561 local terms energy: -297.538665 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: -149.400 (S_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: 418 Temperature: 0.950000 Total energy: -1121.944508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.944508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.744508 (E_RNA) where: Base-Base interactions energy: -673.789 where: short stacking energy: -265.231 Base-Backbone interact. energy: -1.121 local terms energy: -295.834784 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -83.731 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1011.920869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.920869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.520869 (E_RNA) where: Base-Base interactions energy: -592.544 where: short stacking energy: -246.383 Base-Backbone interact. energy: -1.325 local terms energy: -268.651617 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -959.349175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.349175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.149175 (E_RNA) where: Base-Base interactions energy: -553.200 where: short stacking energy: -246.662 Base-Backbone interact. energy: -1.660 local terms energy: -253.289059 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -931.859181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.859181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.459181 (E_RNA) where: Base-Base interactions energy: -513.934 where: short stacking energy: -220.160 Base-Backbone interact. energy: 2.786 local terms energy: -271.311329 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -871.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.532848 (E_RNA) where: Base-Base interactions energy: -485.457 where: short stacking energy: -203.896 Base-Backbone interact. energy: 0.377 local terms energy: -237.452740 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -875.574166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.574166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.174166 (E_RNA) where: Base-Base interactions energy: -485.605 where: short stacking energy: -219.752 Base-Backbone interact. energy: -0.953 local terms energy: -239.616974 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -824.188107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.188107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.588107 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -191.487 Base-Backbone interact. energy: -0.504 local terms energy: -238.154949 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: -147.600 (S_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: 418 Temperature: 1.300000 Total energy: -808.814594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.814594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.214594 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -188.057 Base-Backbone interact. energy: 0.658 local terms energy: -215.369502 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: -147.600 (S_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: 418 Temperature: 1.350000 Total energy: -781.261658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.261658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.661658 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.909 local terms energy: -205.721598 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1099.434183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.434183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.234183 (E_RNA) where: Base-Base interactions energy: -647.370 where: short stacking energy: -269.439 Base-Backbone interact. energy: -1.295 local terms energy: -299.569216 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -87.778 Dist. restrs. and SS energy: -151.200 (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: 419 Temperature: 0.950000 Total energy: -1099.622550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.622550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.422550 (E_RNA) where: Base-Base interactions energy: -657.215 where: short stacking energy: -268.836 Base-Backbone interact. energy: -0.395 local terms energy: -290.812434 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1010.982627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.982627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.382627 (E_RNA) where: Base-Base interactions energy: -574.846 where: short stacking energy: -234.643 Base-Backbone interact. energy: -1.336 local terms energy: -287.200694 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -980.188031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.188031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.988031 (E_RNA) where: Base-Base interactions energy: -549.134 where: short stacking energy: -225.801 Base-Backbone interact. energy: -1.235 local terms energy: -278.618870 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -917.267651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.267651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.867651 (E_RNA) where: Base-Base interactions energy: -520.049 where: short stacking energy: -228.645 Base-Backbone interact. energy: -2.073 local terms energy: -245.745428 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -858.431508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.431508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.631508 (E_RNA) where: Base-Base interactions energy: -474.961 where: short stacking energy: -195.932 Base-Backbone interact. energy: -1.548 local terms energy: -236.121655 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -873.499734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.499734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.899734 (E_RNA) where: Base-Base interactions energy: -494.161 where: short stacking energy: -214.988 Base-Backbone interact. energy: 0.727 local terms energy: -232.466100 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: -147.600 (S_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: 419 Temperature: 1.250000 Total energy: -820.426926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.426926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.626926 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -199.888 Base-Backbone interact. energy: -1.120 local terms energy: -238.205124 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: -145.800 (S_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: 419 Temperature: 1.300000 Total energy: -803.584567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.584567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.584567 (E_RNA) where: Base-Base interactions energy: -458.369 where: short stacking energy: -183.906 Base-Backbone interact. energy: -0.941 local terms energy: -200.274897 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -787.438070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.438070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.838070 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -181.154 Base-Backbone interact. energy: -0.828 local terms energy: -216.906246 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1106.836453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.836453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.636453 (E_RNA) where: Base-Base interactions energy: -662.315 where: short stacking energy: -263.684 Base-Backbone interact. energy: -1.538 local terms energy: -291.783516 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -77.063 Dist. restrs. and SS energy: -151.200 (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: 420 Temperature: 0.950000 Total energy: -1092.558980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.558980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.158980 (E_RNA) where: Base-Base interactions energy: -636.641 where: short stacking energy: -251.775 Base-Backbone interact. energy: -0.605 local terms energy: -305.913272 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1036.687328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.687328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.487328 (E_RNA) where: Base-Base interactions energy: -609.703 where: short stacking energy: -238.471 Base-Backbone interact. energy: -0.658 local terms energy: -275.126768 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -967.298737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.298737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.898737 (E_RNA) where: Base-Base interactions energy: -553.330 where: short stacking energy: -251.525 Base-Backbone interact. energy: -0.470 local terms energy: -264.098027 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -898.904486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.904486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.704486 (E_RNA) where: Base-Base interactions energy: -499.005 where: short stacking energy: -223.243 Base-Backbone interact. energy: 0.003 local terms energy: -248.702458 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -855.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.306068 (E_RNA) where: Base-Base interactions energy: -463.287 where: short stacking energy: -196.497 Base-Backbone interact. energy: -0.763 local terms energy: -245.256085 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: -145.800 (S_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: 420 Temperature: 1.200000 Total energy: -881.758146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.758146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.558146 (E_RNA) where: Base-Base interactions energy: -480.104 where: short stacking energy: -206.655 Base-Backbone interact. energy: -0.395 local terms energy: -250.059598 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -807.962407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.962407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.762407 (E_RNA) where: Base-Base interactions energy: -455.643 where: short stacking energy: -195.387 Base-Backbone interact. energy: 0.882 local terms energy: -211.001310 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -789.282976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.282976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.482976 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.563 local terms energy: -209.113845 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: -145.800 (S_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: 420 Temperature: 1.350000 Total energy: -798.530568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.530568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.330568 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -191.023 Base-Backbone interact. energy: -0.237 local terms energy: -215.946348 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1098.405662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.405662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.805662 (E_RNA) where: Base-Base interactions energy: -644.573 where: short stacking energy: -266.638 Base-Backbone interact. energy: -1.455 local terms energy: -304.777953 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -85.284 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1056.720793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.720793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.520793 (E_RNA) where: Base-Base interactions energy: -626.234 where: short stacking energy: -264.187 Base-Backbone interact. energy: 1.296 local terms energy: -280.582835 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -67.167 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1075.255778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.255778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.055778 (E_RNA) where: Base-Base interactions energy: -638.278 where: short stacking energy: -242.288 Base-Backbone interact. energy: 0.367 local terms energy: -286.145442 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -965.197350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.597350 (E_RNA) where: Base-Base interactions energy: -533.903 where: short stacking energy: -228.159 Base-Backbone interact. energy: -0.748 local terms energy: -282.946384 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -934.700614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.700614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.500614 (E_RNA) where: Base-Base interactions energy: -503.494 where: short stacking energy: -226.607 Base-Backbone interact. energy: -1.469 local terms energy: -278.538009 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -879.744624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.744624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.344624 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -225.403 Base-Backbone interact. energy: -0.535 local terms energy: -250.164716 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -869.424882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.424882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.224882 (E_RNA) where: Base-Base interactions energy: -485.068 where: short stacking energy: -192.672 Base-Backbone interact. energy: 0.455 local terms energy: -233.611330 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -837.337863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.337863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.537863 (E_RNA) where: Base-Base interactions energy: -469.945 where: short stacking energy: -211.735 Base-Backbone interact. energy: -1.234 local terms energy: -220.358929 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: -145.800 (S_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: 421 Temperature: 1.300000 Total energy: -802.623545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.623545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.023545 (E_RNA) where: Base-Base interactions energy: -447.807 where: short stacking energy: -183.483 Base-Backbone interact. energy: 1.303 local terms energy: -208.519409 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: -147.600 (S_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: 421 Temperature: 1.350000 Total energy: -790.000588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.000588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.200588 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.638 local terms energy: -213.399324 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1104.437796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.437796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.037796 (E_RNA) where: Base-Base interactions energy: -665.906 where: short stacking energy: -258.627 Base-Backbone interact. energy: -1.709 local terms energy: -287.422812 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1057.046318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.046318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.246318 (E_RNA) where: Base-Base interactions energy: -634.767 where: short stacking energy: -263.603 Base-Backbone interact. energy: -0.616 local terms energy: -275.863167 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: -145.800 (S_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: 422 Temperature: 1.000000 Total energy: -1060.908599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.908599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.708599 (E_RNA) where: Base-Base interactions energy: -620.360 where: short stacking energy: -251.050 Base-Backbone interact. energy: -0.958 local terms energy: -288.390680 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -959.127261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.127261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.327261 (E_RNA) where: Base-Base interactions energy: -529.237 where: short stacking energy: -221.253 Base-Backbone interact. energy: 2.490 local terms energy: -286.580871 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -949.035054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.035054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.235054 (E_RNA) where: Base-Base interactions energy: -525.853 where: short stacking energy: -235.561 Base-Backbone interact. energy: -1.094 local terms energy: -276.288185 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -865.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.514637 (E_RNA) where: Base-Base interactions energy: -490.785 where: short stacking energy: -198.919 Base-Backbone interact. energy: -0.820 local terms energy: -225.909212 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -147.600 (S_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: 422 Temperature: 1.200000 Total energy: -878.797889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.797889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.997889 (E_RNA) where: Base-Base interactions energy: -487.236 where: short stacking energy: -219.312 Base-Backbone interact. energy: -0.682 local terms energy: -245.080001 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -828.335875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.335875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.535875 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -178.930 Base-Backbone interact. energy: -1.270 local terms energy: -242.773361 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: -145.800 (S_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: 422 Temperature: 1.300000 Total energy: -795.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.996606 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -172.142 Base-Backbone interact. energy: -1.109 local terms energy: -221.268319 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: -149.400 (S_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: 422 Temperature: 1.350000 Total energy: -790.267822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.267822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.667822 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -179.640 Base-Backbone interact. energy: 3.407 local terms energy: -207.850988 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1099.923535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.923535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.723535 (E_RNA) where: Base-Base interactions energy: -660.495 where: short stacking energy: -266.791 Base-Backbone interact. energy: -1.492 local terms energy: -286.737052 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1061.915413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.915413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.515413 (E_RNA) where: Base-Base interactions energy: -640.171 where: short stacking energy: -268.857 Base-Backbone interact. energy: -1.257 local terms energy: -271.087772 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1067.060644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.060644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.660644 (E_RNA) where: Base-Base interactions energy: -620.719 where: short stacking energy: -258.166 Base-Backbone interact. energy: 0.489 local terms energy: -297.430550 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: -149.400 (S_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: 423 Temperature: 1.050000 Total energy: -954.260214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.260214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.660214 (E_RNA) where: Base-Base interactions energy: -544.905 where: short stacking energy: -240.247 Base-Backbone interact. energy: -0.323 local terms energy: -261.432306 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -68.641 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -927.880307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.880307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.680307 (E_RNA) where: Base-Base interactions energy: -526.099 where: short stacking energy: -210.431 Base-Backbone interact. energy: -0.939 local terms energy: -249.642534 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -913.112408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.112408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.712408 (E_RNA) where: Base-Base interactions energy: -521.195 where: short stacking energy: -224.049 Base-Backbone interact. energy: -0.478 local terms energy: -242.038837 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -847.979012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.979012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.779012 (E_RNA) where: Base-Base interactions energy: -478.760 where: short stacking energy: -202.216 Base-Backbone interact. energy: 0.468 local terms energy: -218.487140 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -820.242143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.242143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.242143 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -186.864 Base-Backbone interact. energy: 2.260 local terms energy: -230.685299 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -144.000 (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: 423 Temperature: 1.300000 Total energy: -802.498153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.498153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.098153 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -191.813 Base-Backbone interact. energy: -3.116 local terms energy: -197.813022 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: -149.400 (S_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: 423 Temperature: 1.350000 Total energy: -810.781052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.781052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.981052 (E_RNA) where: Base-Base interactions energy: -453.685 where: short stacking energy: -186.977 Base-Backbone interact. energy: -1.102 local terms energy: -210.194229 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1105.828792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.828792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.628792 (E_RNA) where: Base-Base interactions energy: -659.523 where: short stacking energy: -270.512 Base-Backbone interact. energy: -1.572 local terms energy: -293.533396 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1042.093993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.093993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.893993 (E_RNA) where: Base-Base interactions energy: -608.350 where: short stacking energy: -251.880 Base-Backbone interact. energy: -1.270 local terms energy: -281.274488 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -71.703 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1067.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.792872 (E_RNA) where: Base-Base interactions energy: -637.369 where: short stacking energy: -249.164 Base-Backbone interact. energy: -0.115 local terms energy: -279.309191 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -963.402740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.402740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.202740 (E_RNA) where: Base-Base interactions energy: -524.583 where: short stacking energy: -218.179 Base-Backbone interact. energy: -1.060 local terms energy: -286.559832 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -875.857964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.857964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.457964 (E_RNA) where: Base-Base interactions energy: -467.383 where: short stacking energy: -198.249 Base-Backbone interact. energy: -0.919 local terms energy: -258.156122 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -926.602829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.602829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.802829 (E_RNA) where: Base-Base interactions energy: -510.520 where: short stacking energy: -232.479 Base-Backbone interact. energy: -2.894 local terms energy: -267.389102 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -851.462758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.462758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.462758 (E_RNA) where: Base-Base interactions energy: -478.069 where: short stacking energy: -203.015 Base-Backbone interact. energy: -0.271 local terms energy: -229.122851 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -144.000 (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: 424 Temperature: 1.250000 Total energy: -827.410211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.410211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.810211 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -185.353 Base-Backbone interact. energy: -0.477 local terms energy: -237.807044 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: -147.600 (S_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: 424 Temperature: 1.300000 Total energy: -807.197977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.197977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.997977 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -185.036 Base-Backbone interact. energy: -0.534 local terms energy: -210.766626 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: -151.200 (S_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: 424 Temperature: 1.350000 Total energy: -777.326210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.326210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.126210 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -165.977 Base-Backbone interact. energy: 3.160 local terms energy: -199.974461 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1112.862689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.862689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.462689 (E_RNA) where: Base-Base interactions energy: -666.304 where: short stacking energy: -261.129 Base-Backbone interact. energy: -0.951 local terms energy: -296.207142 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1079.829779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.829779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.629779 (E_RNA) where: Base-Base interactions energy: -639.870 where: short stacking energy: -278.283 Base-Backbone interact. energy: 0.000 local terms energy: -288.760350 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -76.492 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1064.703056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.703056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.303056 (E_RNA) where: Base-Base interactions energy: -616.793 where: short stacking energy: -260.451 Base-Backbone interact. energy: -0.246 local terms energy: -298.263726 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: -149.400 (S_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: 425 Temperature: 1.050000 Total energy: -988.975543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.975543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.575543 (E_RNA) where: Base-Base interactions energy: -570.375 where: short stacking energy: -245.755 Base-Backbone interact. energy: 0.012 local terms energy: -269.212695 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -932.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.807390 (E_RNA) where: Base-Base interactions energy: -525.566 where: short stacking energy: -244.449 Base-Backbone interact. energy: 5.775 local terms energy: -265.016733 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -862.455303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.455303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.255303 (E_RNA) where: Base-Base interactions energy: -453.826 where: short stacking energy: -194.318 Base-Backbone interact. energy: 0.415 local terms energy: -257.844291 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -844.512693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.512693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.112693 (E_RNA) where: Base-Base interactions energy: -465.845 where: short stacking energy: -212.871 Base-Backbone interact. energy: -0.532 local terms energy: -228.736375 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -809.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.381788 (E_RNA) where: Base-Base interactions energy: -455.162 where: short stacking energy: -193.657 Base-Backbone interact. energy: 1.567 local terms energy: -217.787122 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: -138.600 (S_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: 425 Temperature: 1.300000 Total energy: -825.879647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.879647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.279647 (E_RNA) where: Base-Base interactions energy: -456.264 where: short stacking energy: -190.928 Base-Backbone interact. energy: 0.932 local terms energy: -222.947908 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: -147.600 (S_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: 425 Temperature: 1.350000 Total energy: -738.650977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.650977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250977 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -169.456 Base-Backbone interact. energy: -1.636 local terms energy: -184.128299 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1096.713653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.713653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.113653 (E_RNA) where: Base-Base interactions energy: -646.571 where: short stacking energy: -277.828 Base-Backbone interact. energy: 0.104 local terms energy: -302.647180 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1080.191618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.191618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.791618 (E_RNA) where: Base-Base interactions energy: -646.696 where: short stacking energy: -257.906 Base-Backbone interact. energy: -0.869 local terms energy: -283.226661 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1049.988390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.588390 (E_RNA) where: Base-Base interactions energy: -618.805 where: short stacking energy: -243.642 Base-Backbone interact. energy: -0.578 local terms energy: -281.205228 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: -149.400 (S_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: 426 Temperature: 1.050000 Total energy: -1000.854048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.854048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.454048 (E_RNA) where: Base-Base interactions energy: -571.966 where: short stacking energy: -241.826 Base-Backbone interact. energy: -1.508 local terms energy: -277.980404 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -945.772230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.572230 (E_RNA) where: Base-Base interactions energy: -523.400 where: short stacking energy: -227.997 Base-Backbone interact. energy: -2.226 local terms energy: -268.946351 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -866.033723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.033723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.833723 (E_RNA) where: Base-Base interactions energy: -483.681 where: short stacking energy: -211.478 Base-Backbone interact. energy: 1.461 local terms energy: -232.613841 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -854.259637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.259637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.659637 (E_RNA) where: Base-Base interactions energy: -463.825 where: short stacking energy: -218.275 Base-Backbone interact. energy: -1.277 local terms energy: -241.557923 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -147.600 (S_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: 426 Temperature: 1.250000 Total energy: -817.929358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.929358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.929358 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -185.414 Base-Backbone interact. energy: -1.132 local terms energy: -221.608238 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: -144.000 (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: 426 Temperature: 1.300000 Total energy: -786.794153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.794153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.194153 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -179.843 Base-Backbone interact. energy: -0.466 local terms energy: -203.539507 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: -147.600 (S_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: 426 Temperature: 1.350000 Total energy: -761.417654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.417654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017654 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -173.481 Base-Backbone interact. energy: -1.019 local terms energy: -202.089701 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1076.907993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.907993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.707993 (E_RNA) where: Base-Base interactions energy: -635.922 where: short stacking energy: -271.912 Base-Backbone interact. energy: -2.101 local terms energy: -287.685467 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -74.514 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1087.135629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.135629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.735629 (E_RNA) where: Base-Base interactions energy: -643.651 where: short stacking energy: -260.744 Base-Backbone interact. energy: -1.220 local terms energy: -292.863785 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1044.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.764555 (E_RNA) where: Base-Base interactions energy: -614.173 where: short stacking energy: -245.736 Base-Backbone interact. energy: -0.233 local terms energy: -279.358848 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -988.920354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.920354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.720354 (E_RNA) where: Base-Base interactions energy: -565.260 where: short stacking energy: -241.211 Base-Backbone interact. energy: -2.609 local terms energy: -269.851820 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -919.224925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.224925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.824925 (E_RNA) where: Base-Base interactions energy: -517.947 where: short stacking energy: -201.363 Base-Backbone interact. energy: -1.246 local terms energy: -250.632371 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -929.386957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.386957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.986957 (E_RNA) where: Base-Base interactions energy: -510.140 where: short stacking energy: -228.489 Base-Backbone interact. energy: 0.074 local terms energy: -269.920394 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -834.683338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.683338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.283338 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -190.061 Base-Backbone interact. energy: -1.067 local terms energy: -211.430618 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -835.889146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.889146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.489146 (E_RNA) where: Base-Base interactions energy: -456.407 where: short stacking energy: -178.309 Base-Backbone interact. energy: 1.697 local terms energy: -231.779250 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: -149.400 (S_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: -804.398858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.398858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.998858 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -188.719 Base-Backbone interact. energy: 0.341 local terms energy: -209.121730 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: -149.400 (S_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: 427 Temperature: 1.350000 Total energy: -742.470440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.470440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870440 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -159.695 Base-Backbone interact. energy: -1.626 local terms energy: -184.399052 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1110.997382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.997382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.797382 (E_RNA) where: Base-Base interactions energy: -669.320 where: short stacking energy: -263.851 Base-Backbone interact. energy: 0.786 local terms energy: -291.263261 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1068.709175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.709175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.309175 (E_RNA) where: Base-Base interactions energy: -627.877 where: short stacking energy: -265.619 Base-Backbone interact. energy: -1.473 local terms energy: -289.959601 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1032.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.407691 (E_RNA) where: Base-Base interactions energy: -626.174 where: short stacking energy: -258.037 Base-Backbone interact. energy: -0.406 local terms energy: -256.827662 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: -149.400 (S_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: 428 Temperature: 1.050000 Total energy: -982.752042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.752042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.352042 (E_RNA) where: Base-Base interactions energy: -573.594 where: short stacking energy: -243.613 Base-Backbone interact. energy: -1.235 local terms energy: -258.523039 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -932.400899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.400899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.000899 (E_RNA) where: Base-Base interactions energy: -532.246 where: short stacking energy: -226.931 Base-Backbone interact. energy: -1.016 local terms energy: -249.738761 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -901.890425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.890425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.690425 (E_RNA) where: Base-Base interactions energy: -501.264 where: short stacking energy: -212.207 Base-Backbone interact. energy: -1.290 local terms energy: -257.137033 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -836.848336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.848336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.448336 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.077 local terms energy: -240.511719 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -822.225888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.225888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.025888 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.610 local terms energy: -234.260759 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -806.684374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.684374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.284374 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -185.356 Base-Backbone interact. energy: -0.464 local terms energy: -223.911649 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: -149.400 (S_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: 428 Temperature: 1.350000 Total energy: -770.371376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.371376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571376 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -179.956 Base-Backbone interact. energy: -0.340 local terms energy: -195.776273 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1106.289387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.289387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.489387 (E_RNA) where: Base-Base interactions energy: -662.408 where: short stacking energy: -286.716 Base-Backbone interact. energy: -0.725 local terms energy: -297.356123 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: -145.800 (S_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: 429 Temperature: 0.950000 Total energy: -1070.628668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.628668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.228668 (E_RNA) where: Base-Base interactions energy: -630.841 where: short stacking energy: -257.723 Base-Backbone interact. energy: -2.351 local terms energy: -288.036396 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1071.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.215904 (E_RNA) where: Base-Base interactions energy: -633.486 where: short stacking energy: -265.438 Base-Backbone interact. energy: -1.659 local terms energy: -287.070906 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -149.400 (S_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: 429 Temperature: 1.050000 Total energy: -981.572849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.572849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.372849 (E_RNA) where: Base-Base interactions energy: -562.024 where: short stacking energy: -225.981 Base-Backbone interact. energy: -2.240 local terms energy: -266.109317 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -961.058416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.058416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.858416 (E_RNA) where: Base-Base interactions energy: -540.511 where: short stacking energy: -234.849 Base-Backbone interact. energy: -0.680 local terms energy: -268.666603 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -852.998268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.998268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.398268 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -193.475 Base-Backbone interact. energy: -1.855 local terms energy: -250.876805 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: -147.600 (S_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: 429 Temperature: 1.200000 Total energy: -852.796093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.796093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.596093 (E_RNA) where: Base-Base interactions energy: -463.495 where: short stacking energy: -193.960 Base-Backbone interact. energy: -0.395 local terms energy: -237.705928 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -828.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.066641 (E_RNA) where: Base-Base interactions energy: -450.952 where: short stacking energy: -186.050 Base-Backbone interact. energy: -1.489 local terms energy: -224.625497 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -829.318606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.318606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.918606 (E_RNA) where: Base-Base interactions energy: -455.645 where: short stacking energy: -188.941 Base-Backbone interact. energy: -0.596 local terms energy: -223.677813 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: -149.400 (S_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: 429 Temperature: 1.350000 Total energy: -790.850419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.850419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.250419 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -176.758 Base-Backbone interact. energy: -1.402 local terms energy: -218.298279 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1100.690447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.690447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.290447 (E_RNA) where: Base-Base interactions energy: -651.065 where: short stacking energy: -272.787 Base-Backbone interact. energy: -0.434 local terms energy: -299.791772 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1109.108250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.108250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.708250 (E_RNA) where: Base-Base interactions energy: -661.958 where: short stacking energy: -259.050 Base-Backbone interact. energy: -1.278 local terms energy: -296.472682 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1073.681384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.681384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.281384 (E_RNA) where: Base-Base interactions energy: -627.513 where: short stacking energy: -277.436 Base-Backbone interact. energy: -0.061 local terms energy: -296.707270 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: -149.400 (S_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: 430 Temperature: 1.050000 Total energy: -957.076261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.076261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.476261 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -219.019 Base-Backbone interact. energy: -2.161 local terms energy: -274.860048 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -927.537801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.537801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.337801 (E_RNA) where: Base-Base interactions energy: -527.518 where: short stacking energy: -222.931 Base-Backbone interact. energy: 1.061 local terms energy: -249.880316 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -882.968229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.968229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.568229 (E_RNA) where: Base-Base interactions energy: -471.735 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.976 local terms energy: -269.856782 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -886.837723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.837723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.637723 (E_RNA) where: Base-Base interactions energy: -497.797 where: short stacking energy: -211.775 Base-Backbone interact. energy: -0.361 local terms energy: -237.479739 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -822.489958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.489958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.089958 (E_RNA) where: Base-Base interactions energy: -454.557 where: short stacking energy: -202.011 Base-Backbone interact. energy: -1.891 local terms energy: -216.641788 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: -149.400 (S_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: 430 Temperature: 1.300000 Total energy: -818.752298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.752298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.752298 (E_RNA) where: Base-Base interactions energy: -467.919 where: short stacking energy: -196.859 Base-Backbone interact. energy: -0.553 local terms energy: -206.280416 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -144.000 (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: 430 Temperature: 1.350000 Total energy: -789.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.286194 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -179.161 Base-Backbone interact. energy: -1.591 local terms energy: -211.608647 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: -144.000 (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: 431 Temperature: 0.900000 Total energy: -1113.619520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.619520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.019520 (E_RNA) where: Base-Base interactions energy: -671.144 where: short stacking energy: -289.605 Base-Backbone interact. energy: -0.758 local terms energy: -294.117824 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1095.176751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.976751 (E_RNA) where: Base-Base interactions energy: -640.670 where: short stacking energy: -261.490 Base-Backbone interact. energy: -1.183 local terms energy: -302.124119 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1061.859484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.859484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.659484 (E_RNA) where: Base-Base interactions energy: -634.168 where: short stacking energy: -265.137 Base-Backbone interact. energy: -1.200 local terms energy: -275.291125 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -962.277957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.277957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.877957 (E_RNA) where: Base-Base interactions energy: -540.921 where: short stacking energy: -241.123 Base-Backbone interact. energy: -0.936 local terms energy: -271.021558 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -913.569306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.569306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.969306 (E_RNA) where: Base-Base interactions energy: -502.595 where: short stacking energy: -224.127 Base-Backbone interact. energy: 1.766 local terms energy: -265.140730 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -901.170306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.170306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.570306 (E_RNA) where: Base-Base interactions energy: -504.927 where: short stacking energy: -228.673 Base-Backbone interact. energy: -0.450 local terms energy: -248.193719 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: -147.600 (S_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: 431 Temperature: 1.200000 Total energy: -905.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.677795 (E_RNA) where: Base-Base interactions energy: -526.622 where: short stacking energy: -223.143 Base-Backbone interact. energy: 0.249 local terms energy: -229.304696 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -827.037585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.037585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.637585 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -180.688 Base-Backbone interact. energy: -1.771 local terms energy: -243.339436 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: -149.400 (S_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: 431 Temperature: 1.300000 Total energy: -831.209119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.209119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.609119 (E_RNA) where: Base-Base interactions energy: -465.028 where: short stacking energy: -192.165 Base-Backbone interact. energy: -0.901 local terms energy: -226.680158 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: -138.600 (S_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: 431 Temperature: 1.350000 Total energy: -806.814674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.814674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.414674 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.026 local terms energy: -216.484137 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1114.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.190948 (E_RNA) where: Base-Base interactions energy: -653.727 where: short stacking energy: -278.511 Base-Backbone interact. energy: -1.816 local terms energy: -309.647905 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -84.485 Dist. restrs. and SS energy: -149.400 (S_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: 432 Temperature: 0.950000 Total energy: -1085.109462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.109462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.509462 (E_RNA) where: Base-Base interactions energy: -664.846 where: short stacking energy: -273.725 Base-Backbone interact. energy: -0.683 local terms energy: -271.980593 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1069.439108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.439108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.039108 (E_RNA) where: Base-Base interactions energy: -625.469 where: short stacking energy: -273.656 Base-Backbone interact. energy: 0.056 local terms energy: -294.625752 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -84.170 Dist. restrs. and SS energy: -149.400 (S_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: 432 Temperature: 1.050000 Total energy: -946.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.966886 (E_RNA) where: Base-Base interactions energy: -542.600 where: short stacking energy: -240.973 Base-Backbone interact. energy: -1.953 local terms energy: -256.413788 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -910.918527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.918527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.318527 (E_RNA) where: Base-Base interactions energy: -502.540 where: short stacking energy: -219.938 Base-Backbone interact. energy: -0.477 local terms energy: -260.301533 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -71.234 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -880.548793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.548793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.348793 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -212.690 Base-Backbone interact. energy: -1.281 local terms energy: -238.397604 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -845.646018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.646018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.846018 (E_RNA) where: Base-Base interactions energy: -453.363 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.644 local terms energy: -245.839697 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -862.233132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.233132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.033132 (E_RNA) where: Base-Base interactions energy: -473.584 where: short stacking energy: -187.273 Base-Backbone interact. energy: 0.225 local terms energy: -237.674160 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -830.115309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.115309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.315309 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -179.250 Base-Backbone interact. energy: -0.838 local terms energy: -240.031505 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: -145.800 (S_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: 432 Temperature: 1.350000 Total energy: -791.700492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.700492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900492 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.473 local terms energy: -222.311535 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1123.153886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.153886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.353886 (E_RNA) where: Base-Base interactions energy: -670.574 where: short stacking energy: -281.838 Base-Backbone interact. energy: 1.357 local terms energy: -308.136404 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -81.789 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1084.161645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.161645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.961645 (E_RNA) where: Base-Base interactions energy: -638.576 where: short stacking energy: -267.850 Base-Backbone interact. energy: -0.567 local terms energy: -293.819005 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1040.056104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.056104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.656104 (E_RNA) where: Base-Base interactions energy: -600.312 where: short stacking energy: -240.708 Base-Backbone interact. energy: -1.691 local terms energy: -288.653472 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -950.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.502631 (E_RNA) where: Base-Base interactions energy: -529.120 where: short stacking energy: -233.777 Base-Backbone interact. energy: -0.287 local terms energy: -277.095096 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: -144.000 (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: 433 Temperature: 1.100000 Total energy: -943.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.270532 (E_RNA) where: Base-Base interactions energy: -547.510 where: short stacking energy: -232.115 Base-Backbone interact. energy: -0.421 local terms energy: -251.339781 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: -144.000 (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: 433 Temperature: 1.150000 Total energy: -905.128147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.128147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.928147 (E_RNA) where: Base-Base interactions energy: -494.689 where: short stacking energy: -212.778 Base-Backbone interact. energy: 2.596 local terms energy: -261.835501 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -826.784478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.784478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.184478 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -191.522 Base-Backbone interact. energy: -1.921 local terms energy: -231.726619 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: -147.600 (S_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: 433 Temperature: 1.250000 Total energy: -869.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.950508 (E_RNA) where: Base-Base interactions energy: -485.347 where: short stacking energy: -204.611 Base-Backbone interact. energy: 0.376 local terms energy: -238.979576 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: -145.800 (S_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: 433 Temperature: 1.300000 Total energy: -819.629559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.629559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.829559 (E_RNA) where: Base-Base interactions energy: -458.389 where: short stacking energy: -190.648 Base-Backbone interact. energy: -2.277 local terms energy: -222.163368 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: -136.800 (S_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: 433 Temperature: 1.350000 Total energy: -773.730615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.730615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.930615 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -168.911 Base-Backbone interact. energy: 2.659 local terms energy: -210.593976 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1122.349388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.349388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.149388 (E_RNA) where: Base-Base interactions energy: -668.026 where: short stacking energy: -274.895 Base-Backbone interact. energy: -2.167 local terms energy: -300.955694 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1080.098217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.098217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.898217 (E_RNA) where: Base-Base interactions energy: -645.976 where: short stacking energy: -285.848 Base-Backbone interact. energy: 2.107 local terms energy: -285.029734 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1050.831752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.831752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.631752 (E_RNA) where: Base-Base interactions energy: -623.923 where: short stacking energy: -253.303 Base-Backbone interact. energy: -0.565 local terms energy: -275.143700 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -958.366375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.366375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.766375 (E_RNA) where: Base-Base interactions energy: -539.480 where: short stacking energy: -241.739 Base-Backbone interact. energy: -2.908 local terms energy: -268.378404 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -965.107670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.107670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.507670 (E_RNA) where: Base-Base interactions energy: -554.605 where: short stacking energy: -231.626 Base-Backbone interact. energy: -0.951 local terms energy: -261.951524 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -902.327656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.327656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.327656 (E_RNA) where: Base-Base interactions energy: -501.945 where: short stacking energy: -207.406 Base-Backbone interact. energy: -0.860 local terms energy: -255.523001 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: -144.000 (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: 434 Temperature: 1.200000 Total energy: -904.886425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.886425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.086425 (E_RNA) where: Base-Base interactions energy: -501.783 where: short stacking energy: -218.584 Base-Backbone interact. energy: -1.585 local terms energy: -255.718125 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -797.419881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.419881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.019881 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -187.287 Base-Backbone interact. energy: -0.505 local terms energy: -214.213016 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: -149.400 (S_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: 434 Temperature: 1.300000 Total energy: -822.431690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.431690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.031690 (E_RNA) where: Base-Base interactions energy: -456.959 where: short stacking energy: -193.318 Base-Backbone interact. energy: 2.806 local terms energy: -218.878196 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: -149.400 (S_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: 434 Temperature: 1.350000 Total energy: -796.716466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.716466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.316466 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -173.040 Base-Backbone interact. energy: -1.133 local terms energy: -216.557322 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1112.065598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.065598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.665598 (E_RNA) where: Base-Base interactions energy: -674.349 where: short stacking energy: -281.968 Base-Backbone interact. energy: 1.025 local terms energy: -289.341408 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1073.451546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.451546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.851546 (E_RNA) where: Base-Base interactions energy: -633.133 where: short stacking energy: -275.423 Base-Backbone interact. energy: -2.047 local terms energy: -290.671756 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1053.111914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.111914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.711914 (E_RNA) where: Base-Base interactions energy: -618.336 where: short stacking energy: -268.101 Base-Backbone interact. energy: 0.029 local terms energy: -285.404520 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -77.951 Dist. restrs. and SS energy: -149.400 (S_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: 435 Temperature: 1.050000 Total energy: -995.650941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.650941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.250941 (E_RNA) where: Base-Base interactions energy: -569.147 where: short stacking energy: -229.405 Base-Backbone interact. energy: -0.721 local terms energy: -276.383196 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -910.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.276609 (E_RNA) where: Base-Base interactions energy: -509.130 where: short stacking energy: -210.003 Base-Backbone interact. energy: -0.698 local terms energy: -251.448395 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -149.400 (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: 435 Temperature: 1.150000 Total energy: -911.838578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.838578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.438578 (E_RNA) where: Base-Base interactions energy: -511.898 where: short stacking energy: -226.472 Base-Backbone interact. energy: -1.267 local terms energy: -249.273398 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -892.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.911948 (E_RNA) where: Base-Base interactions energy: -498.779 where: short stacking energy: -213.543 Base-Backbone interact. energy: -1.318 local terms energy: -244.815418 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: -147.600 (S_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: 435 Temperature: 1.250000 Total energy: -846.612006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.612006 (E_RNA) where: Base-Base interactions energy: -469.821 where: short stacking energy: -175.890 Base-Backbone interact. energy: 1.096 local terms energy: -233.887407 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: -144.000 (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: 435 Temperature: 1.300000 Total energy: -798.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.800326 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -185.051 Base-Backbone interact. energy: 0.320 local terms energy: -216.701488 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: -140.400 (S_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: 435 Temperature: 1.350000 Total energy: -778.357488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.357488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.957488 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -168.192 Base-Backbone interact. energy: 0.537 local terms energy: -209.659055 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1100.912203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.912203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.712203 (E_RNA) where: Base-Base interactions energy: -639.336 where: short stacking energy: -257.406 Base-Backbone interact. energy: -1.182 local terms energy: -309.193927 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: -151.200 (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: 436 Temperature: 0.950000 Total energy: -1094.104801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.104801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.704801 (E_RNA) where: Base-Base interactions energy: -656.525 where: short stacking energy: -264.745 Base-Backbone interact. energy: 2.056 local terms energy: -290.235321 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1048.734311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.734311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.934311 (E_RNA) where: Base-Base interactions energy: -600.035 where: short stacking energy: -256.501 Base-Backbone interact. energy: 0.387 local terms energy: -303.286176 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: -145.800 (S_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: 436 Temperature: 1.050000 Total energy: -979.849710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.849710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.049710 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -246.837 Base-Backbone interact. energy: -0.859 local terms energy: -274.082586 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -954.683854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.683854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.883854 (E_RNA) where: Base-Base interactions energy: -524.073 where: short stacking energy: -224.855 Base-Backbone interact. energy: -0.729 local terms energy: -284.082189 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -946.155602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.155602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.555602 (E_RNA) where: Base-Base interactions energy: -522.706 where: short stacking energy: -238.531 Base-Backbone interact. energy: 0.131 local terms energy: -275.980862 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: -147.600 (S_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: 436 Temperature: 1.200000 Total energy: -880.851079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.851079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.251079 (E_RNA) where: Base-Base interactions energy: -490.652 where: short stacking energy: -221.136 Base-Backbone interact. energy: -1.979 local terms energy: -240.619987 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: -147.600 (S_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: 436 Temperature: 1.250000 Total energy: -890.133058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.133058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.333058 (E_RNA) where: Base-Base interactions energy: -493.454 where: short stacking energy: -198.833 Base-Backbone interact. energy: 1.893 local terms energy: -252.772266 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -145.800 (S_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: -794.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.030722 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -176.417 Base-Backbone interact. energy: -0.983 local terms energy: -216.498001 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -147.600 (S_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: 436 Temperature: 1.350000 Total energy: -784.013631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.013631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.613631 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -169.585 Base-Backbone interact. energy: -1.340 local terms energy: -208.632808 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1104.597903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.597903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.397903 (E_RNA) where: Base-Base interactions energy: -638.590 where: short stacking energy: -274.080 Base-Backbone interact. energy: -0.817 local terms energy: -313.990812 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -88.455 Dist. restrs. and SS energy: -151.200 (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: 437 Temperature: 0.950000 Total energy: -1104.814152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.614152 (E_RNA) where: Base-Base interactions energy: -658.592 where: short stacking energy: -273.278 Base-Backbone interact. energy: 0.691 local terms energy: -295.713655 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -84.189 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1030.094046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.094046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.894046 (E_RNA) where: Base-Base interactions energy: -618.944 where: short stacking energy: -249.876 Base-Backbone interact. energy: -1.221 local terms energy: -258.728690 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1008.463855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.463855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.663855 (E_RNA) where: Base-Base interactions energy: -579.807 where: short stacking energy: -253.341 Base-Backbone interact. energy: -1.552 local terms energy: -281.304331 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -969.992745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.992745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.592745 (E_RNA) where: Base-Base interactions energy: -554.085 where: short stacking energy: -246.160 Base-Backbone interact. energy: -0.462 local terms energy: -266.045673 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -72.563 Dist. restrs. and SS energy: -149.400 (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: 437 Temperature: 1.150000 Total energy: -892.845156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.845156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.245156 (E_RNA) where: Base-Base interactions energy: -497.727 where: short stacking energy: -217.655 Base-Backbone interact. energy: -0.952 local terms energy: -246.565766 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: -147.600 (S_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: 437 Temperature: 1.200000 Total energy: -883.130829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.130829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.530829 (E_RNA) where: Base-Base interactions energy: -503.199 where: short stacking energy: -201.315 Base-Backbone interact. energy: -1.071 local terms energy: -231.260840 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: -147.600 (S_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: 437 Temperature: 1.250000 Total energy: -923.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.181652 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -230.181 Base-Backbone interact. energy: -0.586 local terms energy: -249.900150 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -808.901294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.901294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.701294 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -168.179 Base-Backbone interact. energy: 0.624 local terms energy: -213.486279 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: -151.200 (S_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: 437 Temperature: 1.350000 Total energy: -794.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.273883 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -186.443 Base-Backbone interact. energy: -0.532 local terms energy: -215.366675 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1109.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.006743 (E_RNA) where: Base-Base interactions energy: -666.438 where: short stacking energy: -271.042 Base-Backbone interact. energy: -2.043 local terms energy: -289.526018 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -76.045 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1080.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.691420 (E_RNA) where: Base-Base interactions energy: -631.867 where: short stacking energy: -269.894 Base-Backbone interact. energy: -3.100 local terms energy: -294.724740 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -85.903 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1020.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.078277 (E_RNA) where: Base-Base interactions energy: -592.082 where: short stacking energy: -247.443 Base-Backbone interact. energy: -0.888 local terms energy: -276.107949 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1033.161696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.161696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.561696 (E_RNA) where: Base-Base interactions energy: -616.858 where: short stacking energy: -273.043 Base-Backbone interact. energy: -0.722 local terms energy: -267.982033 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -935.891382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.891382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.291382 (E_RNA) where: Base-Base interactions energy: -534.021 where: short stacking energy: -216.622 Base-Backbone interact. energy: 0.327 local terms energy: -254.597610 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -893.612177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.612177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.812177 (E_RNA) where: Base-Base interactions energy: -500.490 where: short stacking energy: -237.852 Base-Backbone interact. energy: 1.119 local terms energy: -248.441122 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: -145.800 (S_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: 438 Temperature: 1.200000 Total energy: -895.795245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.795245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595245 (E_RNA) where: Base-Base interactions energy: -499.205 where: short stacking energy: -206.736 Base-Backbone interact. energy: -1.356 local terms energy: -244.034440 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -875.323336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.323336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.323336 (E_RNA) where: Base-Base interactions energy: -493.838 where: short stacking energy: -212.295 Base-Backbone interact. energy: -1.044 local terms energy: -236.440938 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: -144.000 (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: 438 Temperature: 1.300000 Total energy: -829.961320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.961320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.361320 (E_RNA) where: Base-Base interactions energy: -460.934 where: short stacking energy: -201.422 Base-Backbone interact. energy: -0.191 local terms energy: -221.236265 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: -147.600 (S_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: -788.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.440539 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -182.772 Base-Backbone interact. energy: 0.526 local terms energy: -197.730556 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1119.126547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.126547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.926547 (E_RNA) where: Base-Base interactions energy: -661.372 where: short stacking energy: -270.933 Base-Backbone interact. energy: -1.251 local terms energy: -305.303603 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -84.518 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1077.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.874146 (E_RNA) where: Base-Base interactions energy: -635.364 where: short stacking energy: -271.854 Base-Backbone interact. energy: 0.760 local terms energy: -293.270526 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -78.699 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1052.392974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.392974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.992974 (E_RNA) where: Base-Base interactions energy: -621.302 where: short stacking energy: -258.968 Base-Backbone interact. energy: 0.386 local terms energy: -282.077037 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1019.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.140659 (E_RNA) where: Base-Base interactions energy: -606.573 where: short stacking energy: -247.718 Base-Backbone interact. energy: 3.748 local terms energy: -265.315431 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -951.930665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.930665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.330665 (E_RNA) where: Base-Base interactions energy: -530.955 where: short stacking energy: -236.431 Base-Backbone interact. energy: -1.374 local terms energy: -272.002047 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -893.588732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.588732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.388732 (E_RNA) where: Base-Base interactions energy: -503.534 where: short stacking energy: -206.170 Base-Backbone interact. energy: -1.071 local terms energy: -237.783535 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -865.375931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.375931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.575931 (E_RNA) where: Base-Base interactions energy: -485.935 where: short stacking energy: -204.113 Base-Backbone interact. energy: -0.448 local terms energy: -233.193487 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -835.258466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.258466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.058466 (E_RNA) where: Base-Base interactions energy: -463.648 where: short stacking energy: -204.092 Base-Backbone interact. energy: -0.580 local terms energy: -219.830892 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -803.974708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.974708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.374708 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.926 local terms energy: -221.096945 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: -147.600 (S_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: -771.817292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.817292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.417292 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -158.599 Base-Backbone interact. energy: 3.147 local terms energy: -207.807244 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1128.316122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.316122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.116122 (E_RNA) where: Base-Base interactions energy: -663.091 where: short stacking energy: -259.999 Base-Backbone interact. energy: 0.242 local terms energy: -314.267705 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -81.396 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1085.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.215406 (E_RNA) where: Base-Base interactions energy: -627.846 where: short stacking energy: -270.063 Base-Backbone interact. energy: -1.262 local terms energy: -307.107668 where: bonds (distance) C4'-P energy: -64.181 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -80.398 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1042.262955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.262955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.062955 (E_RNA) where: Base-Base interactions energy: -602.835 where: short stacking energy: -253.624 Base-Backbone interact. energy: 0.134 local terms energy: -288.361808 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1032.326355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.326355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.926355 (E_RNA) where: Base-Base interactions energy: -600.629 where: short stacking energy: -259.604 Base-Backbone interact. energy: -0.386 local terms energy: -281.911615 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -73.557 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -943.682439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.682439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.682439 (E_RNA) where: Base-Base interactions energy: -531.440 where: short stacking energy: -230.853 Base-Backbone interact. energy: -1.596 local terms energy: -266.646211 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: -144.000 (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: 440 Temperature: 1.150000 Total energy: -915.216468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.216468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.016468 (E_RNA) where: Base-Base interactions energy: -520.707 where: short stacking energy: -221.016 Base-Backbone interact. energy: -0.851 local terms energy: -251.458795 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -862.528104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.528104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.728104 (E_RNA) where: Base-Base interactions energy: -474.124 where: short stacking energy: -190.601 Base-Backbone interact. energy: -1.204 local terms energy: -241.400254 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -835.871167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.871167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.271167 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -214.259 Base-Backbone interact. energy: 0.426 local terms energy: -210.062450 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: -147.600 (S_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: 440 Temperature: 1.300000 Total energy: -813.760209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.760209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.760209 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -189.800 Base-Backbone interact. energy: 0.202 local terms energy: -231.268027 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -144.000 (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: 440 Temperature: 1.350000 Total energy: -771.006839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.006839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.606839 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -166.556 Base-Backbone interact. energy: 2.443 local terms energy: -179.328769 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1118.384550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.384550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.984550 (E_RNA) where: Base-Base interactions energy: -678.658 where: short stacking energy: -270.871 Base-Backbone interact. energy: -0.866 local terms energy: -289.460697 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -79.075 Dist. restrs. and SS energy: -149.400 (S_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: 441 Temperature: 0.950000 Total energy: -1084.811926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.811926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.611926 (E_RNA) where: Base-Base interactions energy: -637.322 where: short stacking energy: -269.692 Base-Backbone interact. energy: -1.139 local terms energy: -295.150994 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1037.763953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.763953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.563953 (E_RNA) where: Base-Base interactions energy: -600.135 where: short stacking energy: -259.499 Base-Backbone interact. energy: -0.209 local terms energy: -286.220149 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1017.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.637163 (E_RNA) where: Base-Base interactions energy: -605.341 where: short stacking energy: -246.896 Base-Backbone interact. energy: -0.388 local terms energy: -263.907835 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: -147.600 (S_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: 441 Temperature: 1.100000 Total energy: -945.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.293644 (E_RNA) where: Base-Base interactions energy: -525.173 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.119 local terms energy: -271.001844 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -876.971262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.971262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.571262 (E_RNA) where: Base-Base interactions energy: -482.111 where: short stacking energy: -196.644 Base-Backbone interact. energy: 1.097 local terms energy: -246.557030 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -905.125674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.125674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.525674 (E_RNA) where: Base-Base interactions energy: -499.935 where: short stacking energy: -217.885 Base-Backbone interact. energy: 1.137 local terms energy: -258.727931 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: -147.600 (S_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: 441 Temperature: 1.250000 Total energy: -850.503267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.503267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.903267 (E_RNA) where: Base-Base interactions energy: -462.470 where: short stacking energy: -199.133 Base-Backbone interact. energy: -0.750 local terms energy: -239.682660 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: -147.600 (S_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: 441 Temperature: 1.300000 Total energy: -805.870828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.870828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.470828 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -180.300 Base-Backbone interact. energy: -0.818 local terms energy: -210.430576 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: -140.400 (S_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: 441 Temperature: 1.350000 Total energy: -799.599980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.599980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.199980 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -179.732 Base-Backbone interact. energy: 1.432 local terms energy: -218.976729 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1112.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.650074 (E_RNA) where: Base-Base interactions energy: -681.280 where: short stacking energy: -266.239 Base-Backbone interact. energy: 5.424 local terms energy: -286.794296 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: -149.400 (S_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: 442 Temperature: 0.950000 Total energy: -1089.241564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.241564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.041564 (E_RNA) where: Base-Base interactions energy: -648.834 where: short stacking energy: -269.999 Base-Backbone interact. energy: 0.539 local terms energy: -298.746335 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -46.433 tors. eta vs tors. theta energy: -81.743 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1036.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.060050 (E_RNA) where: Base-Base interactions energy: -605.637 where: short stacking energy: -257.833 Base-Backbone interact. energy: -0.204 local terms energy: -283.218726 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1050.698548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.698548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.498548 (E_RNA) where: Base-Base interactions energy: -613.131 where: short stacking energy: -260.237 Base-Backbone interact. energy: -0.397 local terms energy: -285.971273 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -947.893536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.893536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.093536 (E_RNA) where: Base-Base interactions energy: -543.882 where: short stacking energy: -261.247 Base-Backbone interact. energy: -1.348 local terms energy: -256.864083 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -75.629 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -955.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.877948 (E_RNA) where: Base-Base interactions energy: -545.120 where: short stacking energy: -245.850 Base-Backbone interact. energy: 1.662 local terms energy: -268.419720 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -904.486769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.486769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.886769 (E_RNA) where: Base-Base interactions energy: -503.122 where: short stacking energy: -209.526 Base-Backbone interact. energy: -0.387 local terms energy: -253.377723 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -829.953166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.953166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.153166 (E_RNA) where: Base-Base interactions energy: -475.080 where: short stacking energy: -202.802 Base-Backbone interact. energy: 7.957 local terms energy: -217.030708 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: -145.800 (S_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: 442 Temperature: 1.300000 Total energy: -801.692926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.692926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.092926 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -195.227 Base-Backbone interact. energy: 1.764 local terms energy: -221.922247 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: -147.600 (S_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: 442 Temperature: 1.350000 Total energy: -787.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.432467 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -168.402 Base-Backbone interact. energy: 3.507 local terms energy: -198.776771 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1117.464091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.464091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.264091 (E_RNA) where: Base-Base interactions energy: -675.728 where: short stacking energy: -271.234 Base-Backbone interact. energy: -1.670 local terms energy: -288.865982 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -61.876 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1066.888381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.888381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.488381 (E_RNA) where: Base-Base interactions energy: -627.409 where: short stacking energy: -277.621 Base-Backbone interact. energy: -1.850 local terms energy: -288.229337 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1041.875590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.875590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.475590 (E_RNA) where: Base-Base interactions energy: -615.062 where: short stacking energy: -247.830 Base-Backbone interact. energy: -1.919 local terms energy: -275.493999 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1062.347465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.347465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.147465 (E_RNA) where: Base-Base interactions energy: -620.960 where: short stacking energy: -266.268 Base-Backbone interact. energy: 0.650 local terms energy: -290.836868 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -944.601268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.601268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.201268 (E_RNA) where: Base-Base interactions energy: -530.337 where: short stacking energy: -234.188 Base-Backbone interact. energy: -0.991 local terms energy: -263.872909 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -948.990380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.390380 (E_RNA) where: Base-Base interactions energy: -539.262 where: short stacking energy: -215.358 Base-Backbone interact. energy: 0.309 local terms energy: -262.437213 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: -147.600 (S_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: -861.511951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.511951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.511951 (E_RNA) where: Base-Base interactions energy: -486.959 where: short stacking energy: -198.264 Base-Backbone interact. energy: 0.775 local terms energy: -231.327798 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: -144.000 (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: 443 Temperature: 1.250000 Total energy: -821.229166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.229166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.029166 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -188.516 Base-Backbone interact. energy: 0.647 local terms energy: -236.627974 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -791.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.663794 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -183.409 Base-Backbone interact. energy: -0.655 local terms energy: -213.745841 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: -149.400 (S_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: 443 Temperature: 1.350000 Total energy: -810.153561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.153561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.353561 (E_RNA) where: Base-Base interactions energy: -450.979 where: short stacking energy: -180.352 Base-Backbone interact. energy: 0.495 local terms energy: -213.869526 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1120.123818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.123818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.923818 (E_RNA) where: Base-Base interactions energy: -669.496 where: short stacking energy: -265.695 Base-Backbone interact. energy: -1.940 local terms energy: -297.486976 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1071.155374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.155374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.955374 (E_RNA) where: Base-Base interactions energy: -611.048 where: short stacking energy: -244.974 Base-Backbone interact. energy: 0.060 local terms energy: -308.967749 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -84.033 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1071.334561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.334561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.134561 (E_RNA) where: Base-Base interactions energy: -628.014 where: short stacking energy: -262.275 Base-Backbone interact. energy: 0.147 local terms energy: -292.267411 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1039.775386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.775386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.775386 (E_RNA) where: Base-Base interactions energy: -599.151 where: short stacking energy: -253.088 Base-Backbone interact. energy: -1.499 local terms energy: -295.125373 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: -144.000 (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: 444 Temperature: 1.100000 Total energy: -973.579755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.579755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.979755 (E_RNA) where: Base-Base interactions energy: -551.940 where: short stacking energy: -237.363 Base-Backbone interact. energy: -1.494 local terms energy: -272.545836 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -915.391719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.391719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.591719 (E_RNA) where: Base-Base interactions energy: -517.844 where: short stacking energy: -235.626 Base-Backbone interact. energy: -0.175 local terms energy: -251.572001 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: -145.800 (S_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: -869.162830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.162830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762830 (E_RNA) where: Base-Base interactions energy: -476.751 where: short stacking energy: -207.964 Base-Backbone interact. energy: 2.288 local terms energy: -245.299341 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -834.593999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.593999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.193999 (E_RNA) where: Base-Base interactions energy: -454.284 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.217 local terms energy: -230.692851 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: -149.400 (S_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: 444 Temperature: 1.300000 Total energy: -795.499882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.499882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.899882 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -169.699 Base-Backbone interact. energy: -1.760 local terms energy: -210.064324 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: -147.600 (S_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: 444 Temperature: 1.350000 Total energy: -815.401714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.401714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.801714 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -176.678 Base-Backbone interact. energy: 3.057 local terms energy: -235.480163 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1125.955080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.955080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.555080 (E_RNA) where: Base-Base interactions energy: -672.687 where: short stacking energy: -268.728 Base-Backbone interact. energy: 0.323 local terms energy: -304.191328 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1085.364375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.364375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.164375 (E_RNA) where: Base-Base interactions energy: -630.663 where: short stacking energy: -257.779 Base-Backbone interact. energy: -1.234 local terms energy: -302.267031 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1048.733271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.733271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.333271 (E_RNA) where: Base-Base interactions energy: -616.480 where: short stacking energy: -258.586 Base-Backbone interact. energy: -0.893 local terms energy: -281.960327 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1034.272280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.272280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.872280 (E_RNA) where: Base-Base interactions energy: -607.255 where: short stacking energy: -262.991 Base-Backbone interact. energy: 5.769 local terms energy: -283.386332 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -954.631075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.631075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031075 (E_RNA) where: Base-Base interactions energy: -549.243 where: short stacking energy: -212.351 Base-Backbone interact. energy: -2.992 local terms energy: -254.796139 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -871.768955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.768955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.168955 (E_RNA) where: Base-Base interactions energy: -486.801 where: short stacking energy: -206.156 Base-Backbone interact. energy: -1.352 local terms energy: -236.015947 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: -147.600 (S_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: -848.828829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.828829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.628829 (E_RNA) where: Base-Base interactions energy: -462.216 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.868 local terms energy: -233.545107 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -833.606289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.606289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.406289 (E_RNA) where: Base-Base interactions energy: -460.811 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.566 local terms energy: -221.029565 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -790.532394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.532394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.132394 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -185.167 Base-Backbone interact. energy: 0.785 local terms energy: -223.232050 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: -149.400 (S_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: 445 Temperature: 1.350000 Total energy: -797.443085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.443085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.043085 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -186.743 Base-Backbone interact. energy: -1.341 local terms energy: -205.447624 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1108.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.969400 (E_RNA) where: Base-Base interactions energy: -648.030 where: short stacking energy: -270.629 Base-Backbone interact. energy: -0.575 local terms energy: -310.364163 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -82.167 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1082.531502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.531502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.331502 (E_RNA) where: Base-Base interactions energy: -623.264 where: short stacking energy: -253.822 Base-Backbone interact. energy: 0.247 local terms energy: -308.314357 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1037.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.363680 (E_RNA) where: Base-Base interactions energy: -595.780 where: short stacking energy: -245.826 Base-Backbone interact. energy: -0.337 local terms energy: -290.246336 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1022.436648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.436648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.236648 (E_RNA) where: Base-Base interactions energy: -594.311 where: short stacking energy: -256.132 Base-Backbone interact. energy: -1.920 local terms energy: -275.006129 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -950.872853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.872853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.672853 (E_RNA) where: Base-Base interactions energy: -524.819 where: short stacking energy: -223.185 Base-Backbone interact. energy: -2.314 local terms energy: -272.539885 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -73.944 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -905.283246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.283246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.083246 (E_RNA) where: Base-Base interactions energy: -517.703 where: short stacking energy: -227.929 Base-Backbone interact. energy: -0.200 local terms energy: -245.180343 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -874.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.565943 (E_RNA) where: Base-Base interactions energy: -482.681 where: short stacking energy: -209.798 Base-Backbone interact. energy: -1.437 local terms energy: -239.447663 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -845.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.848357 (E_RNA) where: Base-Base interactions energy: -496.550 where: short stacking energy: -202.253 Base-Backbone interact. energy: -1.378 local terms energy: -195.919811 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -775.781007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.181007 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -178.703 Base-Backbone interact. energy: -1.156 local terms energy: -200.285939 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: -138.600 (S_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: 446 Temperature: 1.350000 Total energy: -775.052983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.052983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.052983 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -169.653 Base-Backbone interact. energy: 0.695 local terms energy: -207.313527 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -144.000 (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: 447 Temperature: 0.900000 Total energy: -1122.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.068364 (E_RNA) where: Base-Base interactions energy: -665.463 where: short stacking energy: -282.169 Base-Backbone interact. energy: -0.330 local terms energy: -311.275607 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -89.819 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1089.871636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.871636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.071636 (E_RNA) where: Base-Base interactions energy: -624.432 where: short stacking energy: -268.023 Base-Backbone interact. energy: -0.358 local terms energy: -319.281000 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -84.987 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1037.121375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.121375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.721375 (E_RNA) where: Base-Base interactions energy: -604.386 where: short stacking energy: -244.632 Base-Backbone interact. energy: -0.423 local terms energy: -282.912725 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1010.584106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.584106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.784106 (E_RNA) where: Base-Base interactions energy: -580.133 where: short stacking energy: -227.813 Base-Backbone interact. energy: -0.803 local terms energy: -283.847676 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: -145.800 (S_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: 447 Temperature: 1.100000 Total energy: -958.363375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.363375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.763375 (E_RNA) where: Base-Base interactions energy: -549.610 where: short stacking energy: -223.221 Base-Backbone interact. energy: -1.060 local terms energy: -260.092938 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -914.686027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.686027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.286027 (E_RNA) where: Base-Base interactions energy: -493.623 where: short stacking energy: -227.600 Base-Backbone interact. energy: -0.675 local terms energy: -270.988794 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -857.654370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.654370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.454370 (E_RNA) where: Base-Base interactions energy: -482.362 where: short stacking energy: -206.277 Base-Backbone interact. energy: -0.839 local terms energy: -223.253669 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -880.531075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.931075 (E_RNA) where: Base-Base interactions energy: -494.511 where: short stacking energy: -215.059 Base-Backbone interact. energy: 3.555 local terms energy: -241.974132 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: -147.600 (S_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: 447 Temperature: 1.300000 Total energy: -795.579310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.579310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.579310 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -187.154 Base-Backbone interact. energy: 1.535 local terms energy: -225.474996 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: -144.000 (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: 447 Temperature: 1.350000 Total energy: -772.973611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.973611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.373611 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -175.001 Base-Backbone interact. energy: 0.847 local terms energy: -196.759668 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1090.747936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.747936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.347936 (E_RNA) where: Base-Base interactions energy: -647.824 where: short stacking energy: -282.525 Base-Backbone interact. energy: -1.140 local terms energy: -292.383172 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1100.988069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.988069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.588069 (E_RNA) where: Base-Base interactions energy: -656.289 where: short stacking energy: -275.492 Base-Backbone interact. energy: 0.824 local terms energy: -296.123218 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -78.795 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1047.583601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.583601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.383601 (E_RNA) where: Base-Base interactions energy: -615.456 where: short stacking energy: -249.435 Base-Backbone interact. energy: -0.981 local terms energy: -279.946401 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1001.773937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.773937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.373937 (E_RNA) where: Base-Base interactions energy: -587.800 where: short stacking energy: -243.397 Base-Backbone interact. energy: -1.482 local terms energy: -263.092156 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -949.534040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.534040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.134040 (E_RNA) where: Base-Base interactions energy: -541.387 where: short stacking energy: -226.896 Base-Backbone interact. energy: -1.270 local terms energy: -257.476639 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -906.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.362879 (E_RNA) where: Base-Base interactions energy: -503.475 where: short stacking energy: -220.072 Base-Backbone interact. energy: -1.659 local terms energy: -255.229131 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -898.335782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.335782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.535782 (E_RNA) where: Base-Base interactions energy: -496.360 where: short stacking energy: -202.647 Base-Backbone interact. energy: -0.490 local terms energy: -255.685737 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -866.808393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.608393 (E_RNA) where: Base-Base interactions energy: -488.681 where: short stacking energy: -206.905 Base-Backbone interact. energy: 0.299 local terms energy: -236.226307 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -810.339415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.339415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.739415 (E_RNA) where: Base-Base interactions energy: -461.655 where: short stacking energy: -190.564 Base-Backbone interact. energy: 0.401 local terms energy: -201.485137 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -147.600 (S_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: 448 Temperature: 1.350000 Total energy: -796.065963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.065963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.465963 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -181.023 Base-Backbone interact. energy: 0.111 local terms energy: -203.993215 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1109.800904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.800904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.600904 (E_RNA) where: Base-Base interactions energy: -659.897 where: short stacking energy: -268.493 Base-Backbone interact. energy: -0.692 local terms energy: -298.011194 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1059.770795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.770795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.970795 (E_RNA) where: Base-Base interactions energy: -621.116 where: short stacking energy: -268.443 Base-Backbone interact. energy: -0.815 local terms energy: -292.039884 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1089.848674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.848674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.448674 (E_RNA) where: Base-Base interactions energy: -659.195 where: short stacking energy: -254.953 Base-Backbone interact. energy: -0.467 local terms energy: -280.786606 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -988.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.308121 (E_RNA) where: Base-Base interactions energy: -582.128 where: short stacking energy: -231.074 Base-Backbone interact. energy: -0.689 local terms energy: -258.491406 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: -147.600 (S_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: 449 Temperature: 1.100000 Total energy: -977.019799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.019799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.819799 (E_RNA) where: Base-Base interactions energy: -554.014 where: short stacking energy: -235.252 Base-Backbone interact. energy: 2.981 local terms energy: -274.786869 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -938.959594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.959594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.359594 (E_RNA) where: Base-Base interactions energy: -545.928 where: short stacking energy: -230.032 Base-Backbone interact. energy: -1.611 local terms energy: -243.820933 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -874.703812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.703812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.703812 (E_RNA) where: Base-Base interactions energy: -491.776 where: short stacking energy: -207.944 Base-Backbone interact. energy: -1.013 local terms energy: -237.914324 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -68.156 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -845.599221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.599221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.799221 (E_RNA) where: Base-Base interactions energy: -483.873 where: short stacking energy: -214.590 Base-Backbone interact. energy: -0.548 local terms energy: -215.377916 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: -145.800 (S_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: 449 Temperature: 1.300000 Total energy: -812.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.054965 (E_RNA) where: Base-Base interactions energy: -461.724 where: short stacking energy: -196.055 Base-Backbone interact. energy: 0.348 local terms energy: -206.679024 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -144.000 (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: 449 Temperature: 1.350000 Total energy: -787.151794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.151794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.351794 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -173.691 Base-Backbone interact. energy: 0.928 local terms energy: -224.208926 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1099.977407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.977407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.777407 (E_RNA) where: Base-Base interactions energy: -643.039 where: short stacking energy: -270.876 Base-Backbone interact. energy: -0.636 local terms energy: -305.102042 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -81.315 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1083.989158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.989158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.789158 (E_RNA) where: Base-Base interactions energy: -618.524 where: short stacking energy: -271.049 Base-Backbone interact. energy: -1.147 local terms energy: -313.118763 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -77.564 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1047.118706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.118706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.718706 (E_RNA) where: Base-Base interactions energy: -608.196 where: short stacking energy: -251.020 Base-Backbone interact. energy: -0.999 local terms energy: -288.523353 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -73.843 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -996.691098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.691098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.091098 (E_RNA) where: Base-Base interactions energy: -574.862 where: short stacking energy: -251.244 Base-Backbone interact. energy: 0.010 local terms energy: -274.238564 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -942.225788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.225788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.625788 (E_RNA) where: Base-Base interactions energy: -550.142 where: short stacking energy: -221.157 Base-Backbone interact. energy: -1.583 local terms energy: -242.899934 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -934.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.484406 (E_RNA) where: Base-Base interactions energy: -527.433 where: short stacking energy: -234.035 Base-Backbone interact. energy: -0.791 local terms energy: -255.259778 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -853.388917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.988917 (E_RNA) where: Base-Base interactions energy: -472.193 where: short stacking energy: -190.935 Base-Backbone interact. energy: -2.551 local terms energy: -229.244460 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -874.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.432253 (E_RNA) where: Base-Base interactions energy: -490.763 where: short stacking energy: -212.622 Base-Backbone interact. energy: -1.209 local terms energy: -236.460138 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -57.498 Dist. restrs. and SS energy: -145.800 (S_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: 450 Temperature: 1.300000 Total energy: -863.619692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.619692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.219692 (E_RNA) where: Base-Base interactions energy: -492.108 where: short stacking energy: -206.927 Base-Backbone interact. energy: -0.488 local terms energy: -221.623072 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: -149.400 (S_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: -790.751553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.751553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.351553 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -185.649 Base-Backbone interact. energy: 2.416 local terms energy: -211.550322 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1087.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.497688 (E_RNA) where: Base-Base interactions energy: -650.685 where: short stacking energy: -284.976 Base-Backbone interact. energy: 0.355 local terms energy: -291.167373 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1110.382869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.382869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.982869 (E_RNA) where: Base-Base interactions energy: -681.526 where: short stacking energy: -281.001 Base-Backbone interact. energy: -0.223 local terms energy: -279.233948 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1027.974717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.974717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.374717 (E_RNA) where: Base-Base interactions energy: -599.084 where: short stacking energy: -261.772 Base-Backbone interact. energy: -1.093 local terms energy: -280.197321 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -997.903915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.903915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.103915 (E_RNA) where: Base-Base interactions energy: -577.474 where: short stacking energy: -250.095 Base-Backbone interact. energy: -0.910 local terms energy: -273.720343 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -929.341221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.341221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.141221 (E_RNA) where: Base-Base interactions energy: -526.419 where: short stacking energy: -220.426 Base-Backbone interact. energy: -1.714 local terms energy: -250.008174 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -915.569198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.569198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.169198 (E_RNA) where: Base-Base interactions energy: -522.157 where: short stacking energy: -211.419 Base-Backbone interact. energy: -1.345 local terms energy: -242.667641 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -896.514685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.514685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.114685 (E_RNA) where: Base-Base interactions energy: -499.866 where: short stacking energy: -215.912 Base-Backbone interact. energy: -0.214 local terms energy: -247.035014 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -830.664862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.664862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.664862 (E_RNA) where: Base-Base interactions energy: -453.094 where: short stacking energy: -198.685 Base-Backbone interact. energy: -1.563 local terms energy: -232.007853 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: -144.000 (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: 451 Temperature: 1.300000 Total energy: -822.023012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.023012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.223012 (E_RNA) where: Base-Base interactions energy: -446.055 where: short stacking energy: -188.091 Base-Backbone interact. energy: 0.473 local terms energy: -230.641591 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: -145.800 (S_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: -780.740005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.740005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.340005 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -168.723 Base-Backbone interact. energy: 0.084 local terms energy: -203.239370 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1137.051985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.051985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.851985 (E_RNA) where: Base-Base interactions energy: -680.350 where: short stacking energy: -281.781 Base-Backbone interact. energy: -1.987 local terms energy: -303.514850 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -84.765 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1081.906672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.906672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.706672 (E_RNA) where: Base-Base interactions energy: -630.739 where: short stacking energy: -268.376 Base-Backbone interact. energy: -2.104 local terms energy: -297.862976 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -86.498 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1036.306448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.906448 (E_RNA) where: Base-Base interactions energy: -606.824 where: short stacking energy: -242.274 Base-Backbone interact. energy: -1.412 local terms energy: -278.670963 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1018.352222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.352222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.552222 (E_RNA) where: Base-Base interactions energy: -596.162 where: short stacking energy: -248.734 Base-Backbone interact. energy: -0.468 local terms energy: -275.922376 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: -145.800 (S_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: 452 Temperature: 1.100000 Total energy: -947.291085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.291085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.491085 (E_RNA) where: Base-Base interactions energy: -530.576 where: short stacking energy: -227.163 Base-Backbone interact. energy: -0.479 local terms energy: -270.436502 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -918.789606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.789606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.189606 (E_RNA) where: Base-Base interactions energy: -520.824 where: short stacking energy: -215.433 Base-Backbone interact. energy: 0.209 local terms energy: -250.575047 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -883.555952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.555952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.355952 (E_RNA) where: Base-Base interactions energy: -500.992 where: short stacking energy: -209.174 Base-Backbone interact. energy: -1.830 local terms energy: -229.534490 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -820.227966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.227966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.427966 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -186.085 Base-Backbone interact. energy: 0.512 local terms energy: -228.814700 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: -145.800 (S_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: 452 Temperature: 1.300000 Total energy: -813.407562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.407562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.007562 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -182.865 Base-Backbone interact. energy: -0.584 local terms energy: -232.761495 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: -149.400 (S_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: 452 Temperature: 1.350000 Total energy: -793.301411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.301411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701411 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.217 local terms energy: -219.311816 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1118.822477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.822477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.422477 (E_RNA) where: Base-Base interactions energy: -672.956 where: short stacking energy: -277.995 Base-Backbone interact. energy: 0.341 local terms energy: -296.807443 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1084.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.718688 (E_RNA) where: Base-Base interactions energy: -647.523 where: short stacking energy: -261.524 Base-Backbone interact. energy: -0.869 local terms energy: -285.326822 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -74.024 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1031.982263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.982263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.782263 (E_RNA) where: Base-Base interactions energy: -606.166 where: short stacking energy: -240.521 Base-Backbone interact. energy: 0.455 local terms energy: -275.071673 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1000.159494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.159494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.959494 (E_RNA) where: Base-Base interactions energy: -579.074 where: short stacking energy: -220.228 Base-Backbone interact. energy: -0.051 local terms energy: -269.834613 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -947.236473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.236473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.836473 (E_RNA) where: Base-Base interactions energy: -550.115 where: short stacking energy: -224.638 Base-Backbone interact. energy: -0.487 local terms energy: -247.234651 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: -149.400 (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: 453 Temperature: 1.150000 Total energy: -897.931609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.931609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.331609 (E_RNA) where: Base-Base interactions energy: -509.508 where: short stacking energy: -214.692 Base-Backbone interact. energy: -0.674 local terms energy: -240.149492 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -857.588366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.588366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.388366 (E_RNA) where: Base-Base interactions energy: -491.329 where: short stacking energy: -205.473 Base-Backbone interact. energy: -1.504 local terms energy: -222.554659 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -803.574887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.574887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.374887 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -177.701 Base-Backbone interact. energy: -1.332 local terms energy: -220.120991 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -808.062315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.062315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.062315 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -189.801 Base-Backbone interact. energy: -0.414 local terms energy: -223.904884 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: -144.000 (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: 453 Temperature: 1.350000 Total energy: -769.605261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.805261 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -166.070 Base-Backbone interact. energy: 2.942 local terms energy: -208.053166 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1130.251233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.251233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.651233 (E_RNA) where: Base-Base interactions energy: -682.644 where: short stacking energy: -276.081 Base-Backbone interact. energy: -0.493 local terms energy: -299.513342 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1073.449943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.449943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.249943 (E_RNA) where: Base-Base interactions energy: -619.435 where: short stacking energy: -255.214 Base-Backbone interact. energy: -0.668 local terms energy: -302.146946 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1040.029461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.029461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.629461 (E_RNA) where: Base-Base interactions energy: -607.990 where: short stacking energy: -232.842 Base-Backbone interact. energy: -0.034 local terms energy: -282.606196 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1017.187551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.187551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.387551 (E_RNA) where: Base-Base interactions energy: -572.625 where: short stacking energy: -234.090 Base-Backbone interact. energy: -0.247 local terms energy: -298.515250 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: -145.800 (S_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: 454 Temperature: 1.100000 Total energy: -922.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.285525 (E_RNA) where: Base-Base interactions energy: -517.828 where: short stacking energy: -223.559 Base-Backbone interact. energy: -1.038 local terms energy: -252.419444 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -926.587362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.587362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.787362 (E_RNA) where: Base-Base interactions energy: -524.511 where: short stacking energy: -233.584 Base-Backbone interact. energy: -0.531 local terms energy: -255.745502 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -890.551327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.551327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.751327 (E_RNA) where: Base-Base interactions energy: -497.895 where: short stacking energy: -223.317 Base-Backbone interact. energy: -0.612 local terms energy: -246.244156 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -826.053747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.053747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.653747 (E_RNA) where: Base-Base interactions energy: -462.579 where: short stacking energy: -199.178 Base-Backbone interact. energy: 0.374 local terms energy: -214.448475 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: -149.400 (S_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: -822.279735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.279735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.879735 (E_RNA) where: Base-Base interactions energy: -452.280 where: short stacking energy: -183.414 Base-Backbone interact. energy: 4.267 local terms energy: -224.867000 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: -149.400 (S_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: 454 Temperature: 1.350000 Total energy: -791.569383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.569383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.769383 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -175.169 Base-Backbone interact. energy: 1.815 local terms energy: -217.888923 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1123.379533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.379533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.779533 (E_RNA) where: Base-Base interactions energy: -678.107 where: short stacking energy: -262.448 Base-Backbone interact. energy: 0.633 local terms energy: -298.306052 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -83.739 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1080.290210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.290210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.890210 (E_RNA) where: Base-Base interactions energy: -625.328 where: short stacking energy: -267.201 Base-Backbone interact. energy: -0.531 local terms energy: -305.030948 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -82.212 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1042.400332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.400332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.200332 (E_RNA) where: Base-Base interactions energy: -607.317 where: short stacking energy: -251.092 Base-Backbone interact. energy: -1.069 local terms energy: -282.814783 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1023.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.154490 (E_RNA) where: Base-Base interactions energy: -595.724 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.551 local terms energy: -279.878634 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: -147.600 (S_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: 455 Temperature: 1.100000 Total energy: -917.047452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.047452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.647452 (E_RNA) where: Base-Base interactions energy: -519.984 where: short stacking energy: -228.190 Base-Backbone interact. energy: -0.533 local terms energy: -247.131080 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -867.885870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.885870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.485870 (E_RNA) where: Base-Base interactions energy: -468.056 where: short stacking energy: -203.206 Base-Backbone interact. energy: -0.007 local terms energy: -250.422803 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -883.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.048804 (E_RNA) where: Base-Base interactions energy: -482.672 where: short stacking energy: -216.402 Base-Backbone interact. energy: -1.666 local terms energy: -253.710687 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -806.817224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.817224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.617224 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -184.296 Base-Backbone interact. energy: -0.139 local terms energy: -217.076013 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -830.812611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.812611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.212611 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -191.852 Base-Backbone interact. energy: 0.534 local terms energy: -232.968988 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: -147.600 (S_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: 455 Temperature: 1.350000 Total energy: -792.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.305479 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -180.681 Base-Backbone interact. energy: -1.598 local terms energy: -216.525832 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1115.390893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.390893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.190893 (E_RNA) where: Base-Base interactions energy: -657.005 where: short stacking energy: -287.056 Base-Backbone interact. energy: -0.815 local terms energy: -306.371210 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: -151.200 (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: 456 Temperature: 0.950000 Total energy: -1076.299413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.299413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.899413 (E_RNA) where: Base-Base interactions energy: -638.327 where: short stacking energy: -246.497 Base-Backbone interact. energy: -2.567 local terms energy: -286.005252 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -74.037 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1052.754791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.754791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.554791 (E_RNA) where: Base-Base interactions energy: -614.915 where: short stacking energy: -249.370 Base-Backbone interact. energy: -0.623 local terms energy: -286.017051 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1029.795810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.795810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.595810 (E_RNA) where: Base-Base interactions energy: -615.405 where: short stacking energy: -250.740 Base-Backbone interact. energy: -0.229 local terms energy: -262.962178 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -959.232264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.232264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.432264 (E_RNA) where: Base-Base interactions energy: -552.306 where: short stacking energy: -227.333 Base-Backbone interact. energy: -2.045 local terms energy: -259.080629 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -894.124570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.124570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.924570 (E_RNA) where: Base-Base interactions energy: -501.603 where: short stacking energy: -217.343 Base-Backbone interact. energy: -1.464 local terms energy: -239.857895 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -862.931915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.931915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.731915 (E_RNA) where: Base-Base interactions energy: -500.667 where: short stacking energy: -187.328 Base-Backbone interact. energy: 1.325 local terms energy: -212.390068 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -799.979757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.979757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.579757 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -184.421 Base-Backbone interact. energy: -1.482 local terms energy: -215.499731 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: -140.400 (S_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: 456 Temperature: 1.300000 Total energy: -792.539921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.539921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.939921 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -172.653 Base-Backbone interact. energy: 2.709 local terms energy: -217.607961 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: -147.600 (S_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: 456 Temperature: 1.350000 Total energy: -793.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.593865 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -175.284 Base-Backbone interact. energy: -2.442 local terms energy: -209.136680 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: -144.000 (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: 457 Temperature: 0.900000 Total energy: -1100.581390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.581390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.381390 (E_RNA) where: Base-Base interactions energy: -637.056 where: short stacking energy: -277.619 Base-Backbone interact. energy: 2.184 local terms energy: -314.509909 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -68.382 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -84.964 Dist. restrs. and SS energy: -151.200 (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: 457 Temperature: 0.950000 Total energy: -1111.907368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.907368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.707368 (E_RNA) where: Base-Base interactions energy: -667.001 where: short stacking energy: -261.468 Base-Backbone interact. energy: 0.508 local terms energy: -294.214333 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1041.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.881548 (E_RNA) where: Base-Base interactions energy: -612.470 where: short stacking energy: -243.561 Base-Backbone interact. energy: -0.023 local terms energy: -279.388706 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1017.429557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.429557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.029557 (E_RNA) where: Base-Base interactions energy: -600.338 where: short stacking energy: -239.126 Base-Backbone interact. energy: 1.100 local terms energy: -268.791280 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -946.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.718817 (E_RNA) where: Base-Base interactions energy: -542.510 where: short stacking energy: -232.752 Base-Backbone interact. energy: -1.882 local terms energy: -256.326651 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -883.597407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.597407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.397407 (E_RNA) where: Base-Base interactions energy: -492.695 where: short stacking energy: -215.142 Base-Backbone interact. energy: -1.185 local terms energy: -238.517452 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -884.912375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.912375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.512375 (E_RNA) where: Base-Base interactions energy: -516.094 where: short stacking energy: -202.251 Base-Backbone interact. energy: -0.429 local terms energy: -218.988888 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -806.153471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.153471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.953471 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -178.756 Base-Backbone interact. energy: -2.063 local terms energy: -213.800439 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -812.338104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.338104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.138104 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -172.764 Base-Backbone interact. energy: 0.002 local terms energy: -229.937778 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: -151.200 (S_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: 457 Temperature: 1.350000 Total energy: -800.119670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.119670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.319670 (E_RNA) where: Base-Base interactions energy: -451.962 where: short stacking energy: -189.804 Base-Backbone interact. energy: 2.416 local terms energy: -204.773043 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1116.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.356526 (E_RNA) where: Base-Base interactions energy: -673.849 where: short stacking energy: -269.560 Base-Backbone interact. energy: -1.456 local terms energy: -292.050822 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1082.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.181239 (E_RNA) where: Base-Base interactions energy: -628.880 where: short stacking energy: -266.932 Base-Backbone interact. energy: -1.481 local terms energy: -300.820681 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -84.322 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1057.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.548943 (E_RNA) where: Base-Base interactions energy: -625.796 where: short stacking energy: -268.320 Base-Backbone interact. energy: -1.013 local terms energy: -279.740184 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -75.216 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1008.836120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.836120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.436120 (E_RNA) where: Base-Base interactions energy: -587.625 where: short stacking energy: -241.398 Base-Backbone interact. energy: -1.213 local terms energy: -270.598041 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -948.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.138276 (E_RNA) where: Base-Base interactions energy: -550.273 where: short stacking energy: -239.188 Base-Backbone interact. energy: -0.297 local terms energy: -250.568000 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -852.876957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.876957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.076957 (E_RNA) where: Base-Base interactions energy: -482.842 where: short stacking energy: -216.879 Base-Backbone interact. energy: 0.617 local terms energy: -224.852346 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -874.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.610004 (E_RNA) where: Base-Base interactions energy: -496.243 where: short stacking energy: -209.596 Base-Backbone interact. energy: -0.975 local terms energy: -229.392228 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -806.314359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.314359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.514359 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.477 local terms energy: -212.438452 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: -145.800 (S_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: 458 Temperature: 1.300000 Total energy: -805.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.522462 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -178.739 Base-Backbone interact. energy: -0.604 local terms energy: -211.250364 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: -147.600 (S_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: 458 Temperature: 1.350000 Total energy: -803.820791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.820791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.420791 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.269 local terms energy: -224.503609 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1105.660064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.660064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.260064 (E_RNA) where: Base-Base interactions energy: -656.429 where: short stacking energy: -248.712 Base-Backbone interact. energy: 0.525 local terms energy: -300.355953 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -65.721 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1086.533527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.533527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.733527 (E_RNA) where: Base-Base interactions energy: -634.081 where: short stacking energy: -274.336 Base-Backbone interact. energy: -1.382 local terms energy: -305.271062 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -83.379 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1033.055689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.055689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.055689 (E_RNA) where: Base-Base interactions energy: -615.796 where: short stacking energy: -241.250 Base-Backbone interact. energy: 1.950 local terms energy: -275.209602 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: -144.000 (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: 459 Temperature: 1.050000 Total energy: -1028.255122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.255122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.655122 (E_RNA) where: Base-Base interactions energy: -599.136 where: short stacking energy: -239.956 Base-Backbone interact. energy: 3.077 local terms energy: -284.596868 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: -147.600 (S_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: 459 Temperature: 1.100000 Total energy: -945.615383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.615383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.415383 (E_RNA) where: Base-Base interactions energy: -534.532 where: short stacking energy: -227.922 Base-Backbone interact. energy: -1.843 local terms energy: -258.040782 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -916.991509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.991509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.391509 (E_RNA) where: Base-Base interactions energy: -523.706 where: short stacking energy: -219.607 Base-Backbone interact. energy: -1.350 local terms energy: -244.336456 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -883.058783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.058783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.258783 (E_RNA) where: Base-Base interactions energy: -493.026 where: short stacking energy: -201.367 Base-Backbone interact. energy: -1.521 local terms energy: -242.711726 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -821.104627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.104627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.504627 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.248 local terms energy: -236.339564 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -147.600 (S_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: -821.401731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.401731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.601731 (E_RNA) where: Base-Base interactions energy: -466.829 where: short stacking energy: -186.553 Base-Backbone interact. energy: -2.080 local terms energy: -206.692504 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -145.800 (S_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: 459 Temperature: 1.350000 Total energy: -815.032278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.032278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.432278 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.470 local terms energy: -232.142924 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1114.190262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.190262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.790262 (E_RNA) where: Base-Base interactions energy: -670.774 where: short stacking energy: -266.798 Base-Backbone interact. energy: -0.482 local terms energy: -293.533881 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -82.532 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1059.497074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.497074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.297074 (E_RNA) where: Base-Base interactions energy: -620.283 where: short stacking energy: -260.138 Base-Backbone interact. energy: -0.678 local terms energy: -287.335716 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1074.460049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.460049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.260049 (E_RNA) where: Base-Base interactions energy: -638.685 where: short stacking energy: -272.579 Base-Backbone interact. energy: 0.345 local terms energy: -284.919637 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1026.589463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.589463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.389463 (E_RNA) where: Base-Base interactions energy: -601.869 where: short stacking energy: -239.933 Base-Backbone interact. energy: 0.047 local terms energy: -273.567047 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -75.354 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -965.952971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.952971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.552971 (E_RNA) where: Base-Base interactions energy: -551.984 where: short stacking energy: -252.650 Base-Backbone interact. energy: 3.588 local terms energy: -268.157688 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: -149.400 (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: 460 Temperature: 1.150000 Total energy: -902.871714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.871714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.271714 (E_RNA) where: Base-Base interactions energy: -507.155 where: short stacking energy: -200.438 Base-Backbone interact. energy: -0.615 local terms energy: -247.501812 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -881.513625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.513625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.713625 (E_RNA) where: Base-Base interactions energy: -503.355 where: short stacking energy: -210.999 Base-Backbone interact. energy: 0.478 local terms energy: -232.836894 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -836.663797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.663797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.263797 (E_RNA) where: Base-Base interactions energy: -449.128 where: short stacking energy: -196.068 Base-Backbone interact. energy: -0.929 local terms energy: -237.206024 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: -149.400 (S_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: 460 Temperature: 1.300000 Total energy: -811.553152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.553152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.753152 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -178.633 Base-Backbone interact. energy: -0.815 local terms energy: -214.469724 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: -136.800 (S_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: 460 Temperature: 1.350000 Total energy: -772.253730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.253730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.253730 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -178.339 Base-Backbone interact. energy: 0.043 local terms energy: -203.274700 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: -144.000 (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: 461 Temperature: 0.900000 Total energy: -1123.915121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.915121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.715121 (E_RNA) where: Base-Base interactions energy: -663.428 where: short stacking energy: -271.865 Base-Backbone interact. energy: -0.464 local terms energy: -308.822446 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -80.176 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1089.346271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.346271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.146271 (E_RNA) where: Base-Base interactions energy: -649.403 where: short stacking energy: -266.890 Base-Backbone interact. energy: -1.066 local terms energy: -287.677620 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1040.045718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.045718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.645718 (E_RNA) where: Base-Base interactions energy: -605.622 where: short stacking energy: -266.028 Base-Backbone interact. energy: -1.083 local terms energy: -283.940822 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -75.837 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1011.300466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.300466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.900466 (E_RNA) where: Base-Base interactions energy: -598.744 where: short stacking energy: -244.359 Base-Backbone interact. energy: -0.150 local terms energy: -263.006547 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -982.884751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.884751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.284751 (E_RNA) where: Base-Base interactions energy: -575.943 where: short stacking energy: -232.744 Base-Backbone interact. energy: -0.850 local terms energy: -258.491143 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -931.964090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.964090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.564090 (E_RNA) where: Base-Base interactions energy: -539.400 where: short stacking energy: -224.227 Base-Backbone interact. energy: -1.084 local terms energy: -242.080049 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -835.454732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.454732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.654732 (E_RNA) where: Base-Base interactions energy: -452.904 where: short stacking energy: -205.505 Base-Backbone interact. energy: -0.132 local terms energy: -236.618500 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -843.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.275402 (E_RNA) where: Base-Base interactions energy: -455.726 where: short stacking energy: -194.784 Base-Backbone interact. energy: -0.438 local terms energy: -236.111956 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -793.912965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.912965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.312965 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -182.874 Base-Backbone interact. energy: 2.562 local terms energy: -217.444040 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: -147.600 (S_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: 461 Temperature: 1.350000 Total energy: -768.491839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.491839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.691839 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -169.967 Base-Backbone interact. energy: -1.346 local terms energy: -206.567277 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1109.615263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.615263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.415263 (E_RNA) where: Base-Base interactions energy: -667.593 where: short stacking energy: -270.038 Base-Backbone interact. energy: -1.175 local terms energy: -289.647194 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1103.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.947443 (E_RNA) where: Base-Base interactions energy: -650.469 where: short stacking energy: -290.968 Base-Backbone interact. energy: 0.245 local terms energy: -301.723071 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1055.762902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.762902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.362902 (E_RNA) where: Base-Base interactions energy: -623.698 where: short stacking energy: -256.145 Base-Backbone interact. energy: -2.337 local terms energy: -280.327958 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1016.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.594615 (E_RNA) where: Base-Base interactions energy: -597.743 where: short stacking energy: -255.672 Base-Backbone interact. energy: -0.200 local terms energy: -269.651680 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -930.931205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.931205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.531205 (E_RNA) where: Base-Base interactions energy: -532.646 where: short stacking energy: -221.018 Base-Backbone interact. energy: -2.631 local terms energy: -246.253541 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: -149.400 (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: 462 Temperature: 1.150000 Total energy: -909.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.821797 (E_RNA) where: Base-Base interactions energy: -520.631 where: short stacking energy: -223.903 Base-Backbone interact. energy: -0.215 local terms energy: -240.976270 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -850.458976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.458976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.258976 (E_RNA) where: Base-Base interactions energy: -470.867 where: short stacking energy: -199.432 Base-Backbone interact. energy: 0.193 local terms energy: -228.585386 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -880.863736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.863736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.463736 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -205.808 Base-Backbone interact. energy: -0.579 local terms energy: -242.846027 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: -149.400 (S_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: 462 Temperature: 1.300000 Total energy: -808.909437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.909437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.109437 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.839 local terms energy: -232.367160 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: -145.800 (S_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: -765.484224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.484224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.084224 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -156.604 Base-Backbone interact. energy: 1.143 local terms energy: -206.495184 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1142.109396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.109396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.909396 (E_RNA) where: Base-Base interactions energy: -691.909 where: short stacking energy: -274.750 Base-Backbone interact. energy: -2.227 local terms energy: -296.773544 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1083.529835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.529835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.729835 (E_RNA) where: Base-Base interactions energy: -634.215 where: short stacking energy: -268.196 Base-Backbone interact. energy: -0.582 local terms energy: -302.932845 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1030.664078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.664078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.264078 (E_RNA) where: Base-Base interactions energy: -616.104 where: short stacking energy: -253.326 Base-Backbone interact. energy: -0.598 local terms energy: -264.561732 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1017.269078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.269078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.669078 (E_RNA) where: Base-Base interactions energy: -600.053 where: short stacking energy: -257.990 Base-Backbone interact. energy: -0.246 local terms energy: -269.369995 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: -147.600 (S_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: 463 Temperature: 1.100000 Total energy: -964.807065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.807065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.207065 (E_RNA) where: Base-Base interactions energy: -560.430 where: short stacking energy: -236.873 Base-Backbone interact. energy: 0.188 local terms energy: -256.964421 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -896.292353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.692353 (E_RNA) where: Base-Base interactions energy: -503.919 where: short stacking energy: -205.319 Base-Backbone interact. energy: -0.903 local terms energy: -243.870560 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -919.251466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.251466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.851466 (E_RNA) where: Base-Base interactions energy: -521.048 where: short stacking energy: -227.715 Base-Backbone interact. energy: 0.531 local terms energy: -249.334821 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -888.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.764482 (E_RNA) where: Base-Base interactions energy: -501.952 where: short stacking energy: -200.355 Base-Backbone interact. energy: -1.582 local terms energy: -237.230836 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: -147.600 (S_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: 463 Temperature: 1.300000 Total energy: -795.944695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.944695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.544695 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -180.283 Base-Backbone interact. energy: 1.543 local terms energy: -218.288940 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -149.400 (S_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: -766.241182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.241182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.441182 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -167.212 Base-Backbone interact. energy: -2.167 local terms energy: -189.711887 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1134.917007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.517007 (E_RNA) where: Base-Base interactions energy: -668.752 where: short stacking energy: -269.452 Base-Backbone interact. energy: 0.125 local terms energy: -316.889794 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -69.344 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -85.217 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1060.322268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.322268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.922268 (E_RNA) where: Base-Base interactions energy: -625.289 where: short stacking energy: -273.743 Base-Backbone interact. energy: 0.195 local terms energy: -285.827739 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1047.946914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.946914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.146914 (E_RNA) where: Base-Base interactions energy: -621.209 where: short stacking energy: -262.695 Base-Backbone interact. energy: -0.352 local terms energy: -280.585987 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1029.787776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.787776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.387776 (E_RNA) where: Base-Base interactions energy: -613.679 where: short stacking energy: -268.110 Base-Backbone interact. energy: -1.302 local terms energy: -265.407485 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -940.167616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.167616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.567616 (E_RNA) where: Base-Base interactions energy: -534.868 where: short stacking energy: -215.810 Base-Backbone interact. energy: -0.660 local terms energy: -257.039475 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -885.867978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.867978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.667978 (E_RNA) where: Base-Base interactions energy: -500.921 where: short stacking energy: -209.518 Base-Backbone interact. energy: -0.296 local terms energy: -233.450831 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -870.153653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.153653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.753653 (E_RNA) where: Base-Base interactions energy: -461.780 where: short stacking energy: -207.217 Base-Backbone interact. energy: 1.745 local terms energy: -260.718574 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -856.699153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.699153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.499152 (E_RNA) where: Base-Base interactions energy: -475.278 where: short stacking energy: -187.003 Base-Backbone interact. energy: -0.427 local terms energy: -229.794772 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -806.419071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.419071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.019071 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.353 local terms energy: -223.150346 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: -149.400 (S_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: -756.122022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.122022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522022 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -169.957 Base-Backbone interact. energy: 5.047 local terms energy: -204.561827 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1099.389814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.389814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.189814 (E_RNA) where: Base-Base interactions energy: -664.486 where: short stacking energy: -270.617 Base-Backbone interact. energy: -2.483 local terms energy: -281.220471 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1083.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.329282 (E_RNA) where: Base-Base interactions energy: -628.469 where: short stacking energy: -264.032 Base-Backbone interact. energy: -0.627 local terms energy: -303.233516 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1026.713251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.713251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.713251 (E_RNA) where: Base-Base interactions energy: -611.123 where: short stacking energy: -253.811 Base-Backbone interact. energy: -1.452 local terms energy: -270.138544 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: -144.000 (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: 465 Temperature: 1.050000 Total energy: -1014.980159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.980159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.180159 (E_RNA) where: Base-Base interactions energy: -592.484 where: short stacking energy: -243.918 Base-Backbone interact. energy: 3.770 local terms energy: -280.466264 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -71.102 Dist. restrs. and SS energy: -145.800 (S_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: -927.153950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.153950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.753950 (E_RNA) where: Base-Base interactions energy: -532.380 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.321 local terms energy: -245.053180 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -873.948874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.948874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.548874 (E_RNA) where: Base-Base interactions energy: -482.098 where: short stacking energy: -186.714 Base-Backbone interact. energy: -0.936 local terms energy: -241.514433 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -841.416017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.416017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.416017 (E_RNA) where: Base-Base interactions energy: -462.892 where: short stacking energy: -192.263 Base-Backbone interact. energy: 5.541 local terms energy: -240.064468 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: -144.000 (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: 465 Temperature: 1.250000 Total energy: -861.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.166429 (E_RNA) where: Base-Base interactions energy: -500.003 where: short stacking energy: -197.310 Base-Backbone interact. energy: -0.523 local terms energy: -213.640275 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: -147.600 (S_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: 465 Temperature: 1.300000 Total energy: -816.139182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.139182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.539182 (E_RNA) where: Base-Base interactions energy: -444.332 where: short stacking energy: -203.470 Base-Backbone interact. energy: -1.366 local terms energy: -222.841359 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: -147.600 (S_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: -770.135485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.135485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.335485 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.095 local terms energy: -214.205315 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1109.201607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.201607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.001607 (E_RNA) where: Base-Base interactions energy: -661.295 where: short stacking energy: -274.929 Base-Backbone interact. energy: -1.753 local terms energy: -294.953563 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1109.694729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.694729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.294729 (E_RNA) where: Base-Base interactions energy: -652.992 where: short stacking energy: -282.495 Base-Backbone interact. energy: -1.109 local terms energy: -306.193976 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -86.546 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1036.255326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.255326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.855326 (E_RNA) where: Base-Base interactions energy: -611.364 where: short stacking energy: -252.714 Base-Backbone interact. energy: -1.554 local terms energy: -273.937627 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1014.663794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.663794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.863794 (E_RNA) where: Base-Base interactions energy: -591.655 where: short stacking energy: -235.836 Base-Backbone interact. energy: -1.423 local terms energy: -275.786054 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: -145.800 (S_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: 466 Temperature: 1.100000 Total energy: -925.386042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.386042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.786042 (E_RNA) where: Base-Base interactions energy: -520.372 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.551 local terms energy: -256.862235 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -874.959568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.959568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.359568 (E_RNA) where: Base-Base interactions energy: -482.354 where: short stacking energy: -192.027 Base-Backbone interact. energy: 1.612 local terms energy: -246.617681 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: -147.600 (S_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: 466 Temperature: 1.200000 Total energy: -903.805643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.805643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.805643 (E_RNA) where: Base-Base interactions energy: -489.705 where: short stacking energy: -195.780 Base-Backbone interact. energy: -0.437 local terms energy: -269.662930 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -821.530995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.530995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.130995 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -178.077 Base-Backbone interact. energy: -1.116 local terms energy: -236.677323 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -140.400 (S_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: 466 Temperature: 1.300000 Total energy: -815.521896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.521896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.321896 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -180.937 Base-Backbone interact. energy: -0.595 local terms energy: -234.577012 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: -151.200 (S_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: 466 Temperature: 1.350000 Total energy: -802.789306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.789306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.989306 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -176.482 Base-Backbone interact. energy: -0.953 local terms energy: -216.684616 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1114.272751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.272751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.072751 (E_RNA) where: Base-Base interactions energy: -666.424 where: short stacking energy: -273.412 Base-Backbone interact. energy: -0.316 local terms energy: -296.332846 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1070.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.513984 (E_RNA) where: Base-Base interactions energy: -638.655 where: short stacking energy: -257.454 Base-Backbone interact. energy: -1.138 local terms energy: -279.720750 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1085.856469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.856469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.456469 (E_RNA) where: Base-Base interactions energy: -640.407 where: short stacking energy: -254.057 Base-Backbone interact. energy: -1.102 local terms energy: -294.947831 where: bonds (distance) C4'-P energy: -60.838 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1026.578309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.578309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.378309 (E_RNA) where: Base-Base interactions energy: -598.128 where: short stacking energy: -262.241 Base-Backbone interact. energy: -1.148 local terms energy: -276.102150 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -924.076927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.076927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.476927 (E_RNA) where: Base-Base interactions energy: -522.749 where: short stacking energy: -220.348 Base-Backbone interact. energy: 4.736 local terms energy: -258.464402 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -879.566880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.566880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.966880 (E_RNA) where: Base-Base interactions energy: -481.614 where: short stacking energy: -204.367 Base-Backbone interact. energy: 0.680 local terms energy: -251.032803 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: -147.600 (S_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: 467 Temperature: 1.200000 Total energy: -836.744145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.744145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.344145 (E_RNA) where: Base-Base interactions energy: -455.752 where: short stacking energy: -185.217 Base-Backbone interact. energy: 0.533 local terms energy: -232.124755 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -843.586431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.586431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.386431 (E_RNA) where: Base-Base interactions energy: -459.155 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.413 local terms energy: -232.818142 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -764.935304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.935304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.735304 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -168.756 Base-Backbone interact. energy: 0.108 local terms energy: -204.592530 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -142.200 (S_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: 467 Temperature: 1.350000 Total energy: -784.387902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.387902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.187902 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -181.971 Base-Backbone interact. energy: 4.159 local terms energy: -224.757031 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1126.207959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.807959 (E_RNA) where: Base-Base interactions energy: -668.301 where: short stacking energy: -283.564 Base-Backbone interact. energy: -0.866 local terms energy: -307.640181 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1073.120882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.120882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.920882 (E_RNA) where: Base-Base interactions energy: -624.572 where: short stacking energy: -273.277 Base-Backbone interact. energy: -1.331 local terms energy: -296.017773 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1099.365307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.365307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.965307 (E_RNA) where: Base-Base interactions energy: -671.514 where: short stacking energy: -270.788 Base-Backbone interact. energy: -1.133 local terms energy: -277.318151 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1022.002059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.002059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.602059 (E_RNA) where: Base-Base interactions energy: -596.795 where: short stacking energy: -258.172 Base-Backbone interact. energy: -0.916 local terms energy: -274.890912 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -921.643072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.643072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.243072 (E_RNA) where: Base-Base interactions energy: -528.282 where: short stacking energy: -210.624 Base-Backbone interact. energy: -0.831 local terms energy: -243.130405 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: -149.400 (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: 468 Temperature: 1.150000 Total energy: -903.911158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.911158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.511158 (E_RNA) where: Base-Base interactions energy: -502.200 where: short stacking energy: -191.984 Base-Backbone interact. energy: -1.005 local terms energy: -251.306148 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -851.779115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.779115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.579115 (E_RNA) where: Base-Base interactions energy: -465.926 where: short stacking energy: -188.500 Base-Backbone interact. energy: -0.657 local terms energy: -233.995784 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -833.745878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.745878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.145878 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -197.325 Base-Backbone interact. energy: -0.984 local terms energy: -246.167983 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -147.600 (S_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: 468 Temperature: 1.300000 Total energy: -789.097095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.097095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.097095 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -177.128 Base-Backbone interact. energy: 2.422 local terms energy: -212.297890 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -144.000 (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: 468 Temperature: 1.350000 Total energy: -773.645736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.645736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.845736 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -183.528 Base-Backbone interact. energy: -0.159 local terms energy: -188.798813 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1108.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.489608 (E_RNA) where: Base-Base interactions energy: -651.810 where: short stacking energy: -260.077 Base-Backbone interact. energy: -0.303 local terms energy: -307.376572 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1091.307549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.307549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.907549 (E_RNA) where: Base-Base interactions energy: -652.058 where: short stacking energy: -268.477 Base-Backbone interact. energy: -1.314 local terms energy: -288.535210 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1044.874348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.874348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.474348 (E_RNA) where: Base-Base interactions energy: -603.624 where: short stacking energy: -260.575 Base-Backbone interact. energy: -0.004 local terms energy: -291.846362 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -79.302 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1040.171823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.171823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.971823 (E_RNA) where: Base-Base interactions energy: -618.281 where: short stacking energy: -242.017 Base-Backbone interact. energy: -1.097 local terms energy: -269.594114 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -939.433071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.433071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.633071 (E_RNA) where: Base-Base interactions energy: -540.904 where: short stacking energy: -220.931 Base-Backbone interact. energy: -0.031 local terms energy: -252.697957 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -904.419730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.419730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.019730 (E_RNA) where: Base-Base interactions energy: -503.325 where: short stacking energy: -228.841 Base-Backbone interact. energy: -2.384 local terms energy: -249.311336 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -851.297874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.297874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.897874 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -178.831 Base-Backbone interact. energy: -2.700 local terms energy: -264.097416 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -816.495497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.495497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.095497 (E_RNA) where: Base-Base interactions energy: -446.372 where: short stacking energy: -193.611 Base-Backbone interact. energy: 0.476 local terms energy: -221.200204 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: -149.400 (S_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: 469 Temperature: 1.300000 Total energy: -802.336130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.336130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.736130 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.793 local terms energy: -217.201647 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: -147.600 (S_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: 469 Temperature: 1.350000 Total energy: -785.031643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.031643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.831643 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.040 local terms energy: -201.016149 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1128.410231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.410231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.210231 (E_RNA) where: Base-Base interactions energy: -668.047 where: short stacking energy: -274.120 Base-Backbone interact. energy: -2.491 local terms energy: -306.671911 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -78.079 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1079.858578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.858578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.258578 (E_RNA) where: Base-Base interactions energy: -657.855 where: short stacking energy: -268.327 Base-Backbone interact. energy: 0.221 local terms energy: -274.624662 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -72.876 Dist. restrs. and SS energy: -147.600 (S_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: 470 Temperature: 1.000000 Total energy: -1069.999049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.999049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.199049 (E_RNA) where: Base-Base interactions energy: -631.710 where: short stacking energy: -259.132 Base-Backbone interact. energy: -0.582 local terms energy: -291.907262 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1034.008794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.008794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.408794 (E_RNA) where: Base-Base interactions energy: -609.815 where: short stacking energy: -249.770 Base-Backbone interact. energy: 0.667 local terms energy: -277.260890 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: -147.600 (S_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: 470 Temperature: 1.100000 Total energy: -959.389965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.389965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.989965 (E_RNA) where: Base-Base interactions energy: -566.868 where: short stacking energy: -241.803 Base-Backbone interact. energy: 2.471 local terms energy: -245.592883 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -149.400 (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: 470 Temperature: 1.150000 Total energy: -873.725112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.725112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.325112 (E_RNA) where: Base-Base interactions energy: -491.522 where: short stacking energy: -200.461 Base-Backbone interact. energy: -0.987 local terms energy: -231.816191 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -832.851931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.851931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.251931 (E_RNA) where: Base-Base interactions energy: -464.252 where: short stacking energy: -196.472 Base-Backbone interact. energy: -0.371 local terms energy: -220.629244 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: -147.600 (S_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: 470 Temperature: 1.250000 Total energy: -841.810857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.810857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.210857 (E_RNA) where: Base-Base interactions energy: -476.436 where: short stacking energy: -195.939 Base-Backbone interact. energy: -0.704 local terms energy: -217.070466 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: -147.600 (S_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: 470 Temperature: 1.300000 Total energy: -799.045406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.045406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.645406 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -183.788 Base-Backbone interact. energy: -1.977 local terms energy: -213.503828 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: -140.400 (S_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: 470 Temperature: 1.350000 Total energy: -800.194554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.194554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.194554 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -182.387 Base-Backbone interact. energy: 2.896 local terms energy: -214.112714 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -144.000 (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: 471 Temperature: 0.900000 Total energy: -1130.513089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.913089 (E_RNA) where: Base-Base interactions energy: -676.979 where: short stacking energy: -271.672 Base-Backbone interact. energy: -0.983 local terms energy: -304.950603 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: -147.600 (S_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: 471 Temperature: 0.950000 Total energy: -1081.513643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.513643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.313643 (E_RNA) where: Base-Base interactions energy: -642.539 where: short stacking energy: -249.142 Base-Backbone interact. energy: -1.711 local terms energy: -286.063436 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -74.240 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1047.020163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.020163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.820163 (E_RNA) where: Base-Base interactions energy: -612.030 where: short stacking energy: -262.127 Base-Backbone interact. energy: -1.579 local terms energy: -282.210704 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -75.309 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1020.644966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.644966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.444966 (E_RNA) where: Base-Base interactions energy: -582.742 where: short stacking energy: -240.787 Base-Backbone interact. energy: -0.776 local terms energy: -285.927276 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -959.598559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.598559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.998559 (E_RNA) where: Base-Base interactions energy: -560.248 where: short stacking energy: -234.326 Base-Backbone interact. energy: -1.547 local terms energy: -250.203436 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -67.430 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -850.872208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.872208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.072208 (E_RNA) where: Base-Base interactions energy: -474.975 where: short stacking energy: -203.670 Base-Backbone interact. energy: 0.757 local terms energy: -230.854279 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -859.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.504761 (E_RNA) where: Base-Base interactions energy: -480.923 where: short stacking energy: -206.785 Base-Backbone interact. energy: -1.185 local terms energy: -231.396027 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -821.768915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.768915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.368915 (E_RNA) where: Base-Base interactions energy: -460.701 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.815 local terms energy: -210.853267 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: -149.400 (S_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: 471 Temperature: 1.300000 Total energy: -796.647273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.647273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.247273 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.931 local terms energy: -207.787366 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: -149.400 (S_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: 471 Temperature: 1.350000 Total energy: -759.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.786785 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -170.307 Base-Backbone interact. energy: 0.993 local terms energy: -201.007628 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: -144.000 (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: 472 Temperature: 0.900000 Total energy: -1130.250954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.250954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.050954 (E_RNA) where: Base-Base interactions energy: -686.616 where: short stacking energy: -278.111 Base-Backbone interact. energy: -1.230 local terms energy: -291.205516 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -76.789 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1083.119054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.119054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.719054 (E_RNA) where: Base-Base interactions energy: -637.903 where: short stacking energy: -270.510 Base-Backbone interact. energy: -0.376 local terms energy: -295.439902 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1067.443737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.443737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.243737 (E_RNA) where: Base-Base interactions energy: -627.391 where: short stacking energy: -274.777 Base-Backbone interact. energy: -0.884 local terms energy: -287.968598 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1060.283979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.283979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.883979 (E_RNA) where: Base-Base interactions energy: -617.375 where: short stacking energy: -254.867 Base-Backbone interact. energy: -1.992 local terms energy: -291.517447 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -928.020041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.020041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.620041 (E_RNA) where: Base-Base interactions energy: -526.895 where: short stacking energy: -237.364 Base-Backbone interact. energy: 0.666 local terms energy: -252.390751 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -871.816639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.816639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.016639 (E_RNA) where: Base-Base interactions energy: -488.617 where: short stacking energy: -193.055 Base-Backbone interact. energy: -1.355 local terms energy: -236.044765 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -884.079454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.079454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.479454 (E_RNA) where: Base-Base interactions energy: -492.742 where: short stacking energy: -207.219 Base-Backbone interact. energy: 0.167 local terms energy: -243.904793 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: -147.600 (S_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: 472 Temperature: 1.250000 Total energy: -814.997492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.997492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.197492 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.854 local terms energy: -232.649031 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: -145.800 (S_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: 472 Temperature: 1.300000 Total energy: -818.141315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.141315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.941315 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -188.846 Base-Backbone interact. energy: -0.815 local terms energy: -232.532999 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: -142.200 (S_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: -789.209717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.209717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.409717 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -181.433 Base-Backbone interact. energy: 0.479 local terms energy: -212.762830 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1144.858591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.858591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.658591 (E_RNA) where: Base-Base interactions energy: -684.871 where: short stacking energy: -276.616 Base-Backbone interact. energy: -1.419 local terms energy: -307.369235 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1052.535362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.535362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.335362 (E_RNA) where: Base-Base interactions energy: -625.096 where: short stacking energy: -241.784 Base-Backbone interact. energy: 0.437 local terms energy: -276.675813 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1056.934655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.934655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.734655 (E_RNA) where: Base-Base interactions energy: -618.916 where: short stacking energy: -253.217 Base-Backbone interact. energy: -1.101 local terms energy: -285.717428 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -81.086 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1033.415024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.415024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.815024 (E_RNA) where: Base-Base interactions energy: -619.965 where: short stacking energy: -256.967 Base-Backbone interact. energy: -0.444 local terms energy: -265.406370 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: -147.600 (S_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: 473 Temperature: 1.100000 Total energy: -939.342337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.342337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.742337 (E_RNA) where: Base-Base interactions energy: -517.598 where: short stacking energy: -225.871 Base-Backbone interact. energy: -1.897 local terms energy: -272.247481 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -68.744 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -902.913667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.913667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.713667 (E_RNA) where: Base-Base interactions energy: -513.196 where: short stacking energy: -218.363 Base-Backbone interact. energy: -1.385 local terms energy: -237.131933 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -855.230004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.230004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.630004 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -203.054 Base-Backbone interact. energy: -0.300 local terms energy: -240.214009 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: -147.600 (S_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: 473 Temperature: 1.250000 Total energy: -816.181389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.781389 (E_RNA) where: Base-Base interactions energy: -454.648 where: short stacking energy: -181.910 Base-Backbone interact. energy: 0.569 local terms energy: -212.701993 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -149.400 (S_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: -798.260160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.260160 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -177.651 Base-Backbone interact. energy: -2.810 local terms energy: -209.576316 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: -144.000 (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: 473 Temperature: 1.350000 Total energy: -783.570011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.570011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.970011 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.129 local terms energy: -225.328723 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1129.424208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.424208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.024208 (E_RNA) where: Base-Base interactions energy: -684.038 where: short stacking energy: -272.879 Base-Backbone interact. energy: -0.703 local terms energy: -295.283066 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1062.415664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.415664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.015664 (E_RNA) where: Base-Base interactions energy: -630.774 where: short stacking energy: -266.400 Base-Backbone interact. energy: -1.780 local terms energy: -280.461314 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1055.717782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.717782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.317782 (E_RNA) where: Base-Base interactions energy: -616.506 where: short stacking energy: -254.480 Base-Backbone interact. energy: -0.413 local terms energy: -289.398615 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1055.026984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.026984 (E_RNA) where: Base-Base interactions energy: -639.222 where: short stacking energy: -244.919 Base-Backbone interact. energy: 1.987 local terms energy: -273.792224 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: -144.000 (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: 474 Temperature: 1.100000 Total energy: -943.454958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.454958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.054958 (E_RNA) where: Base-Base interactions energy: -531.094 where: short stacking energy: -216.599 Base-Backbone interact. energy: -1.341 local terms energy: -261.620161 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -149.400 (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: 474 Temperature: 1.150000 Total energy: -902.478072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.478072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.078072 (E_RNA) where: Base-Base interactions energy: -508.031 where: short stacking energy: -216.074 Base-Backbone interact. energy: -2.030 local terms energy: -243.017073 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -856.978466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.978466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.778466 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -195.806 Base-Backbone interact. energy: -0.652 local terms energy: -244.392518 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -836.707196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.707196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.307196 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -177.454 Base-Backbone interact. energy: 0.097 local terms energy: -234.894498 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: -149.400 (S_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: 474 Temperature: 1.300000 Total energy: -785.205885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.205885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.605885 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -176.777 Base-Backbone interact. energy: -1.705 local terms energy: -229.998850 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: -147.600 (S_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: 474 Temperature: 1.350000 Total energy: -773.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.258403 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -183.927 Base-Backbone interact. energy: -1.388 local terms energy: -196.482205 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1130.040589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.040589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.640589 (E_RNA) where: Base-Base interactions energy: -680.731 where: short stacking energy: -288.313 Base-Backbone interact. energy: 0.485 local terms energy: -300.394714 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1094.130342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.130342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.930342 (E_RNA) where: Base-Base interactions energy: -646.938 where: short stacking energy: -270.103 Base-Backbone interact. energy: -1.685 local terms energy: -294.308121 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -82.845 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1057.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.173153 (E_RNA) where: Base-Base interactions energy: -624.324 where: short stacking energy: -262.988 Base-Backbone interact. energy: -0.539 local terms energy: -283.310052 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1050.738614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.738614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.138614 (E_RNA) where: Base-Base interactions energy: -614.669 where: short stacking energy: -237.793 Base-Backbone interact. energy: 0.358 local terms energy: -288.827435 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: -147.600 (S_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: -901.755737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.755737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.155737 (E_RNA) where: Base-Base interactions energy: -502.742 where: short stacking energy: -218.463 Base-Backbone interact. energy: 5.083 local terms energy: -256.497256 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -868.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.308571 (E_RNA) where: Base-Base interactions energy: -478.937 where: short stacking energy: -198.037 Base-Backbone interact. energy: -1.845 local terms energy: -238.526053 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -840.637152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.637152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.837152 (E_RNA) where: Base-Base interactions energy: -457.926 where: short stacking energy: -207.647 Base-Backbone interact. energy: -1.035 local terms energy: -235.875756 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -811.079794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.079794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.479794 (E_RNA) where: Base-Base interactions energy: -446.787 where: short stacking energy: -191.573 Base-Backbone interact. energy: 0.207 local terms energy: -216.900512 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: -147.600 (S_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: 475 Temperature: 1.300000 Total energy: -841.007420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.007420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.407420 (E_RNA) where: Base-Base interactions energy: -462.734 where: short stacking energy: -198.089 Base-Backbone interact. energy: -0.779 local terms energy: -229.894572 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: -147.600 (S_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: 475 Temperature: 1.350000 Total energy: -785.148324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.148324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.348324 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.325 local terms energy: -201.994516 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1132.964246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.964246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.564246 (E_RNA) where: Base-Base interactions energy: -684.540 where: short stacking energy: -285.479 Base-Backbone interact. energy: -0.637 local terms energy: -298.387608 where: bonds (distance) C4'-P energy: -62.262 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1081.208039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.208039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.808039 (E_RNA) where: Base-Base interactions energy: -629.413 where: short stacking energy: -275.939 Base-Backbone interact. energy: 2.532 local terms energy: -304.927055 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1078.084830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.084830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.684830 (E_RNA) where: Base-Base interactions energy: -641.819 where: short stacking energy: -247.933 Base-Backbone interact. energy: -0.495 local terms energy: -286.371282 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1033.254935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.254935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.854935 (E_RNA) where: Base-Base interactions energy: -610.420 where: short stacking energy: -258.057 Base-Backbone interact. energy: -1.276 local terms energy: -272.158958 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -81.396 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -904.385298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.985298 (E_RNA) where: Base-Base interactions energy: -500.476 where: short stacking energy: -209.866 Base-Backbone interact. energy: -2.728 local terms energy: -251.780671 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: -149.400 (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: 476 Temperature: 1.150000 Total energy: -847.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.151096 (E_RNA) where: Base-Base interactions energy: -472.708 where: short stacking energy: -199.172 Base-Backbone interact. energy: -1.156 local terms energy: -224.288069 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -879.510737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.510737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.510737 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -212.972 Base-Backbone interact. energy: -1.386 local terms energy: -235.306651 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -841.587429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.587429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.187429 (E_RNA) where: Base-Base interactions energy: -479.366 where: short stacking energy: -201.852 Base-Backbone interact. energy: -0.781 local terms energy: -221.040897 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: -140.400 (S_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: 476 Temperature: 1.300000 Total energy: -800.319379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.319379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.919379 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -184.604 Base-Backbone interact. energy: 0.610 local terms energy: -219.462619 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -149.400 (S_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: 476 Temperature: 1.350000 Total energy: -803.138300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.138300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.538300 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -172.811 Base-Backbone interact. energy: 0.798 local terms energy: -222.732986 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1116.959322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.959322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.559322 (E_RNA) where: Base-Base interactions energy: -692.361 where: short stacking energy: -269.394 Base-Backbone interact. energy: 0.025 local terms energy: -275.223314 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1098.420385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.420385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.820385 (E_RNA) where: Base-Base interactions energy: -650.052 where: short stacking energy: -270.479 Base-Backbone interact. energy: -1.883 local terms energy: -298.885253 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: -147.600 (S_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: 477 Temperature: 1.000000 Total energy: -1065.574469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.574469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.374469 (E_RNA) where: Base-Base interactions energy: -643.955 where: short stacking energy: -265.999 Base-Backbone interact. energy: -0.712 local terms energy: -269.708054 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1038.928527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.928527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.528527 (E_RNA) where: Base-Base interactions energy: -614.130 where: short stacking energy: -260.069 Base-Backbone interact. energy: -1.398 local terms energy: -274.001124 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -907.759315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.759315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.359315 (E_RNA) where: Base-Base interactions energy: -507.783 where: short stacking energy: -227.811 Base-Backbone interact. energy: 0.320 local terms energy: -250.896048 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: -149.400 (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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -886.654875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.654875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.054875 (E_RNA) where: Base-Base interactions energy: -503.148 where: short stacking energy: -205.852 Base-Backbone interact. energy: 1.597 local terms energy: -237.504462 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: -147.600 (S_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: 477 Temperature: 1.200000 Total energy: -871.419070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.419070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.619070 (E_RNA) where: Base-Base interactions energy: -497.995 where: short stacking energy: -210.972 Base-Backbone interact. energy: -0.519 local terms energy: -227.105067 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -824.414246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.414246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.814246 (E_RNA) where: Base-Base interactions energy: -445.771 where: short stacking energy: -182.310 Base-Backbone interact. energy: -0.650 local terms energy: -230.393400 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: -147.600 (S_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: 477 Temperature: 1.300000 Total energy: -833.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.857827 (E_RNA) where: Base-Base interactions energy: -448.469 where: short stacking energy: -196.603 Base-Backbone interact. energy: -0.124 local terms energy: -241.265398 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: -144.000 (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: 477 Temperature: 1.350000 Total energy: -807.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.708037 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -189.837 Base-Backbone interact. energy: 0.407 local terms energy: -207.549097 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1112.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.441998 (E_RNA) where: Base-Base interactions energy: -675.863 where: short stacking energy: -272.238 Base-Backbone interact. energy: 1.327 local terms energy: -288.906079 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1078.715231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.715231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.315231 (E_RNA) where: Base-Base interactions energy: -628.577 where: short stacking energy: -260.494 Base-Backbone interact. energy: -1.209 local terms energy: -299.529420 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1064.296712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.296712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.496712 (E_RNA) where: Base-Base interactions energy: -636.201 where: short stacking energy: -246.936 Base-Backbone interact. energy: 0.616 local terms energy: -282.912029 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -1053.564579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.564579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.164579 (E_RNA) where: Base-Base interactions energy: -628.622 where: short stacking energy: -274.012 Base-Backbone interact. energy: 1.021 local terms energy: -276.563761 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -956.273069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.273069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.673069 (E_RNA) where: Base-Base interactions energy: -538.761 where: short stacking energy: -231.355 Base-Backbone interact. energy: -1.746 local terms energy: -268.166487 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -868.017135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.017135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.817135 (E_RNA) where: Base-Base interactions energy: -477.644 where: short stacking energy: -204.760 Base-Backbone interact. energy: -1.436 local terms energy: -237.736328 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -838.810533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.810533 (E_RNA) where: Base-Base interactions energy: -453.645 where: short stacking energy: -202.010 Base-Backbone interact. energy: -0.745 local terms energy: -240.421137 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: -144.000 (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: 478 Temperature: 1.250000 Total energy: -871.719867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.719867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.719867 (E_RNA) where: Base-Base interactions energy: -482.011 where: short stacking energy: -196.838 Base-Backbone interact. energy: 3.625 local terms energy: -249.334042 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: -144.000 (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: 478 Temperature: 1.300000 Total energy: -783.668841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.668841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.068841 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.817 local terms energy: -199.790447 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: -147.600 (S_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: 478 Temperature: 1.350000 Total energy: -791.030787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.030787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.630787 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -179.307 Base-Backbone interact. energy: 1.591 local terms energy: -207.743333 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1110.786250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.786250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.586250 (E_RNA) where: Base-Base interactions energy: -666.701 where: short stacking energy: -266.446 Base-Backbone interact. energy: 2.800 local terms energy: -295.685051 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1090.499359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.499359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.099359 (E_RNA) where: Base-Base interactions energy: -638.037 where: short stacking energy: -273.594 Base-Backbone interact. energy: -0.619 local terms energy: -302.442663 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1056.100024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.100024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.900024 (E_RNA) where: Base-Base interactions energy: -619.645 where: short stacking energy: -244.108 Base-Backbone interact. energy: 0.161 local terms energy: -285.415833 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -151.200 (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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1037.329206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.329206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.129206 (E_RNA) where: Base-Base interactions energy: -614.992 where: short stacking energy: -249.068 Base-Backbone interact. energy: 0.252 local terms energy: -271.389668 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -949.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.300650 (E_RNA) where: Base-Base interactions energy: -536.879 where: short stacking energy: -227.079 Base-Backbone interact. energy: -0.666 local terms energy: -264.755725 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -870.638426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.638426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.438426 (E_RNA) where: Base-Base interactions energy: -465.772 where: short stacking energy: -193.310 Base-Backbone interact. energy: -2.693 local terms energy: -259.972710 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -838.210528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.610528 (E_RNA) where: Base-Base interactions energy: -466.358 where: short stacking energy: -196.984 Base-Backbone interact. energy: -0.139 local terms energy: -224.114140 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -147.600 (S_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: 479 Temperature: 1.250000 Total energy: -853.690677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.690677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.490677 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -185.091 Base-Backbone interact. energy: 0.901 local terms energy: -232.505320 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -789.341526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.341526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.541526 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.660 local terms energy: -217.580891 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: -145.800 (S_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: 479 Temperature: 1.350000 Total energy: -826.946223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.946223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.546223 (E_RNA) where: Base-Base interactions energy: -454.468 where: short stacking energy: -186.338 Base-Backbone interact. energy: -0.797 local terms energy: -231.280497 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/VHL_XH4-008767cd_01 DONE DONE DONE DONE DONE DONE